diff --git a/examples/README b/examples/README index ffad2e66c5761393668e46025ddc8c7cee8707d3..814497cf81b4d39a777621ef3a6df20ba05ebb84 100644 --- a/examples/README +++ b/examples/README @@ -29,6 +29,7 @@ colloid: big colloid particles in a small particle solvent, 2d system comb: models using the COMB potential crack: crack propagation in a 2d solid dipole: point dipolar particles, 2d system +dreiding: methanol via Dreiding FF eim: NaCl using the EIM potential ellipse: ellipsoidal particles in spherical solvent, 2d system flow: Couette and Poiseuille flow in a 2d channel diff --git a/examples/dreiding/README b/examples/dreiding/README new file mode 100644 index 0000000000000000000000000000000000000000..351f7e9e5c8dbb63b37d167e083ea06936889010 --- /dev/null +++ b/examples/dreiding/README @@ -0,0 +1,5 @@ +The LAMMPS input script and data file were built to +match the Cerius Dreiding files included +in this directory (ch3oh.box.*) so that you +can compare LAMMPS output to a Dreiding implementation +in the Cerius code. diff --git a/examples/dreiding/ch3oh.box.dreiding.bgf b/examples/dreiding/ch3oh.box.dreiding.bgf new file mode 100644 index 0000000000000000000000000000000000000000..b9431153aa055f45d12fa83318e02ce6a4852fd4 --- /dev/null +++ b/examples/dreiding/ch3oh.box.dreiding.bgf @@ -0,0 +1,780 @@ +XTLGRF 200 +DESCRP Model6 +REMARK BGF file created by Cerius2 +FORCEFIELD DREIDING +PERIOD 111 +AXES ZYX +SGNAME P 1 1 1 +CRYSTX 19.99689 19.12816 19.46971 90.00000 90.00000 90.00000 +CELLS -1 1 -1 1 -1 1 +FORMAT ATOM (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5, i3,i2,1x,f8.5) +HETATM 1 C1 RES A 444 9.75768 9.43603 9.44978 C_3 4 0 0.03193 +HETATM 2 O2 RES A 444 9.07001 9.89252 10.61030 O_3 2 2 -0.39965 +HETATM 3 H3 RES A 444 9.56169 8.37372 9.30573 H_ 1 0 0.05269 +HETATM 4 H4 RES A 444 9.40633 9.98872 8.57739 H_ 1 0 0.05269 +HETATM 5 H5 RES A 444 10.83081 9.58873 9.56849 H_ 1 0 0.05269 +HETATM 6 H6 RES A 444 9.28861 10.84826 10.67569 H___A 1 0 0.20964 +HETATM 7 C7 RES A 444 7.87790 6.57305 4.37926 C_3 4 0 0.03193 +HETATM 8 O8 RES A 444 9.21046 6.55811 3.88167 O_3 2 2 -0.39965 +HETATM 9 H9 RES A 444 7.42565 7.54437 4.17519 H_ 1 0 0.05269 +HETATM 10 H10 RES A 444 7.28908 5.79550 3.89029 H_ 1 0 0.05269 +HETATM 11 H11 RES A 444 7.88159 6.39628 5.45605 H_ 1 0 0.05269 +HETATM 12 H12 RES A 444 9.55621 5.66386 4.09964 H___A 1 0 0.20964 +HETATM 13 C13 RES A 444 19.38728 8.01844 0.29841 C_3 4 0 0.03193 +HETATM 14 O14 RES A 444 18.30059 8.67235 0.94403 O_3 2 2 -0.39965 +HETATM 15 H15 RES A 444 20.09420 7.66052 1.04704 H_ 1 0 0.05269 +HETATM 16 H16 RES A 444 19.01558 7.17130 -0.27928 H_ 1 0 0.05269 +HETATM 17 H17 RES A 444 19.89453 8.71684 -0.36839 H_ 1 0 0.05269 +HETATM 18 H18 RES A 444 17.72537 8.98355 0.21436 H___A 1 0 0.20964 +HETATM 19 C19 RES A 444 3.43963 14.29741 12.62221 C_3 4 0 0.03193 +HETATM 20 O20 RES A 444 3.07671 15.61822 12.23631 O_3 2 2 -0.39965 +HETATM 21 H21 RES A 444 4.27302 14.34187 13.32349 H_ 1 0 0.05269 +HETATM 22 H22 RES A 444 2.59308 13.81008 13.10508 H_ 1 0 0.05269 +HETATM 23 H23 RES A 444 3.73991 13.72415 11.74356 H_ 1 0 0.05269 +HETATM 24 H24 RES A 444 2.32966 15.52033 11.61130 H___A 1 0 0.20964 +HETATM 25 C25 RES A 444 16.06751 17.84957 14.39706 C_3 4 0 0.03193 +HETATM 26 O26 RES A 444 15.98970 19.07282 15.11734 O_3 2 2 -0.39965 +HETATM 27 H27 RES A 444 16.77526 17.18402 14.89204 H_ 1 0 0.05269 +HETATM 28 H28 RES A 444 15.08510 17.37867 14.36938 H_ 1 0 0.05269 +HETATM 29 H29 RES A 444 16.40684 18.04085 13.37809 H_ 1 0 0.05269 +HETATM 30 H30 RES A 444 15.35997 19.62900 14.61094 H___A 1 0 0.20964 +HETATM 31 C31 RES A 444 5.61540 13.90261 0.28024 C_3 4 0 0.03193 +HETATM 32 O32 RES A 444 6.96329 14.33980 0.39819 O_3 2 2 -0.39965 +HETATM 33 H33 RES A 444 5.39381 13.18200 1.06831 H_ 1 0 0.05269 +HETATM 34 H34 RES A 444 4.93854 14.75467 0.36989 H_ 1 0 0.05269 +HETATM 35 H35 RES A 444 5.46825 13.42632 -0.68848 H_ 1 0 0.05269 +HETATM 36 H36 RES A 444 7.08381 14.99923 -0.31851 H___A 1 0 0.20964 +HETATM 37 C37 RES A 444 10.38444 13.74977 1.74423 C_3 4 0 0.03193 +HETATM 38 O38 RES A 444 10.34865 13.00890 2.96031 O_3 2 2 -0.39965 +HETATM 39 H39 RES A 444 11.31498 14.30998 1.68756 H_ 1 0 0.05269 +HETATM 40 H40 RES A 444 10.32135 13.06875 0.89580 H_ 1 0 0.05269 +HETATM 41 H41 RES A 444 9.54190 14.44190 1.71309 H_ 1 0 0.05269 +HETATM 42 H42 RES A 444 9.45315 12.60486 2.98815 H___A 1 0 0.20964 +HETATM 43 C43 RES A 444 2.71877 -0.19852 13.91482 C_3 4 0 0.03193 +HETATM 44 O44 RES A 444 2.55981 1.00656 13.16980 O_3 2 2 -0.39965 +HETATM 45 H45 RES A 444 3.42887 -0.85053 13.40421 H_ 1 0 0.05269 +HETATM 46 H46 RES A 444 3.09835 0.02977 14.91227 H_ 1 0 0.05269 +HETATM 47 H47 RES A 444 1.76062 -0.71177 13.99933 H_ 1 0 0.05269 +HETATM 48 H48 RES A 444 1.92580 1.55260 13.68058 H___A 1 0 0.20964 +HETATM 49 C49 RES A 444 12.86271 12.87291 9.10254 C_3 4 0 0.03193 +HETATM 50 O50 RES A 444 12.72964 12.19590 7.85730 O_3 2 2 -0.39965 +HETATM 51 H51 RES A 444 11.91715 12.83126 9.64447 H_ 1 0 0.05269 +HETATM 52 H52 RES A 444 13.63913 12.39659 9.70188 H_ 1 0 0.05269 +HETATM 53 H53 RES A 444 13.12955 13.91577 8.92585 H_ 1 0 0.05269 +HETATM 54 H54 RES A 444 13.60640 12.28637 7.42000 H___A 1 0 0.20964 +HETATM 55 C55 RES A 444 0.91345 1.84436 7.21758 C_3 4 0 0.03193 +HETATM 56 O56 RES A 444 0.16704 0.83109 7.88260 O_3 2 2 -0.39965 +HETATM 57 H57 RES A 444 1.73149 1.39473 6.65448 H_ 1 0 0.05269 +HETATM 58 H58 RES A 444 0.25949 2.38287 6.53090 H_ 1 0 0.05269 +HETATM 59 H59 RES A 444 1.31674 2.54212 7.95173 H_ 1 0 0.05269 +HETATM 60 H60 RES A 444 0.79209 0.41480 8.51642 H___A 1 0 0.20964 +HETATM 61 C61 RES A 444 3.28235 16.40235 6.34784 C_3 4 0 0.03193 +HETATM 62 O62 RES A 444 4.40446 15.86811 5.64397 O_3 2 2 -0.39965 +HETATM 63 H63 RES A 444 3.52775 16.47384 7.40940 H_ 1 0 0.05269 +HETATM 64 H64 RES A 444 3.04852 17.39543 5.96551 H_ 1 0 0.05269 +HETATM 65 H65 RES A 444 2.41989 15.75077 6.22278 H_ 1 0 0.05269 +HETATM 66 H66 RES A 444 4.15040 15.88018 4.69552 H___A 1 0 0.20964 +HETATM 67 C67 RES A 444 14.28685 11.84833 2.69644 C_3 4 0 0.03193 +HETATM 68 O68 RES A 444 14.47540 12.00775 4.09802 O_3 2 2 -0.39965 +HETATM 69 H69 RES A 444 15.22519 11.52503 2.24449 H_ 1 0 0.05269 +HETATM 70 H70 RES A 444 13.51978 11.09713 2.50925 H_ 1 0 0.05269 +HETATM 71 H71 RES A 444 13.98187 12.79680 2.25228 H_ 1 0 0.05269 +HETATM 72 H72 RES A 444 13.60420 12.29868 4.44979 H___A 1 0 0.20964 +HETATM 73 C73 RES A 444 3.74650 0.37490 9.28202 C_3 4 0 0.03193 +HETATM 74 O74 RES A 444 4.68624 1.26369 8.68537 O_3 2 2 -0.39965 +HETATM 75 H75 RES A 444 4.28178 -0.38700 9.84868 H_ 1 0 0.05269 +HETATM 76 H76 RES A 444 3.08874 0.92642 9.95440 H_ 1 0 0.05269 +HETATM 77 H77 RES A 444 3.15691 -0.10643 8.50276 H_ 1 0 0.05269 +HETATM 78 H78 RES A 444 4.15269 1.92251 8.18619 H___A 1 0 0.20964 +HETATM 79 C79 RES A 444 17.93191 1.98830 17.28592 C_3 4 0 0.03193 +HETATM 80 O80 RES A 444 16.68990 1.36769 17.60090 O_3 2 2 -0.39965 +HETATM 81 H81 RES A 444 18.23740 2.63433 18.10865 H_ 1 0 0.05269 +HETATM 82 H82 RES A 444 18.69345 1.22519 17.12938 H_ 1 0 0.05269 +HETATM 83 H83 RES A 444 17.82727 2.59026 16.38313 H_ 1 0 0.05269 +HETATM 84 H84 RES A 444 16.45659 0.83462 16.81232 H___A 1 0 0.20964 +HETATM 85 C85 RES A 444 4.61466 10.52979 17.10957 C_3 4 0 0.03193 +HETATM 86 O86 RES A 444 3.62035 11.42538 17.60198 O_3 2 2 -0.39965 +HETATM 87 H87 RES A 444 5.60177 10.98718 17.19552 H_ 1 0 0.05269 +HETATM 88 H88 RES A 444 4.60514 9.60666 17.68872 H_ 1 0 0.05269 +HETATM 89 H89 RES A 444 4.42040 10.30112 16.06086 H_ 1 0 0.05269 +HETATM 90 H90 RES A 444 2.76200 10.96432 17.46823 H___A 1 0 0.20964 +HETATM 91 C91 RES A 444 4.21479 2.76452 1.93621 C_3 4 0 0.03193 +HETATM 92 O92 RES A 444 3.45640 2.43822 3.09183 O_3 2 2 -0.39965 +HETATM 93 H93 RES A 444 5.15561 3.22498 2.23935 H_ 1 0 0.05269 +HETATM 94 H94 RES A 444 4.42333 1.85922 1.36296 H_ 1 0 0.05269 +HETATM 95 H95 RES A 444 3.65868 3.46500 1.31342 H_ 1 0 0.05269 +HETATM 96 H96 RES A 444 2.68968 1.92747 2.75853 H___A 1 0 0.20964 +HETATM 97 C97 RES A 444 2.10781 10.76856 1.36312 C_3 4 0 0.03193 +HETATM 98 O98 RES A 444 0.80698 11.27394 1.07892 O_3 2 2 -0.39965 +HETATM 99 H99 RES A 444 2.85114 11.53660 1.14272 H_ 1 0 0.05269 +HETATM 100 H100 RES A 444 2.17873 10.49350 2.41651 H_ 1 0 0.05269 +HETATM 101 H101 RES A 444 2.31220 9.89096 0.74802 H_ 1 0 0.05269 +HETATM 102 H102 RES A 444 0.18009 10.55168 1.30975 H___A 1 0 0.20964 +HETATM 103 C103 RES A 444 16.26093 8.92927 6.57643 C_3 4 0 0.03193 +HETATM 104 O104 RES A 444 15.77968 8.06983 7.60177 O_3 2 2 -0.39965 +HETATM 105 H105 RES A 444 17.30509 9.17300 6.76897 H_ 1 0 0.05269 +HETATM 106 H106 RES A 444 16.18069 8.42876 5.61195 H_ 1 0 0.05269 +HETATM 107 H107 RES A 444 15.67380 9.84869 6.55835 H_ 1 0 0.05269 +HETATM 108 H108 RES A 444 14.84042 7.91008 7.37720 H___A 1 0 0.20964 +HETATM 109 C109 RES A 444 17.80004 2.06792 1.87371 C_3 4 0 0.03193 +HETATM 110 O110 RES A 444 18.48862 0.99081 1.24012 O_3 2 2 -0.39965 +HETATM 111 H111 RES A 444 18.23871 2.25534 2.85453 H_ 1 0 0.05269 +HETATM 112 H112 RES A 444 17.87937 2.96817 1.26859 H_ 1 0 0.05269 +HETATM 113 H113 RES A 444 16.74643 1.80633 1.99693 H_ 1 0 0.05269 +HETATM 114 H114 RES A 444 18.02202 0.85350 0.38356 H___A 1 0 0.20964 +HETATM 115 C115 RES A 444 13.75521 14.57173 15.42181 C_3 4 0 0.03193 +HETATM 116 O116 RES A 444 12.73183 15.48504 15.80455 O_3 2 2 -0.39965 +HETATM 117 H117 RES A 444 14.51862 14.53760 16.20019 H_ 1 0 0.05269 +HETATM 118 H118 RES A 444 13.33164 13.57618 15.29114 H_ 1 0 0.05269 +HETATM 119 H119 RES A 444 14.21175 14.89091 14.48437 H_ 1 0 0.05269 +HETATM 120 H120 RES A 444 12.11746 15.52768 15.03694 H___A 1 0 0.20964 +HETATM 121 C121 RES A 444 6.22569 16.46321 11.49168 C_3 4 0 0.03193 +HETATM 122 O122 RES A 444 7.37834 15.65849 11.27192 O_3 2 2 -0.39965 +HETATM 123 H123 RES A 444 6.47325 17.50688 11.31115 H_ 1 0 0.05269 +HETATM 124 H124 RES A 444 5.42639 16.16714 10.80967 H_ 1 0 0.05269 +HETATM 125 H125 RES A 444 5.88670 16.35324 12.52283 H_ 1 0 0.05269 +HETATM 126 H126 RES A 444 7.09224 14.73066 11.41776 H___A 1 0 0.20964 +HETATM 127 C127 RES A 444 20.01012 9.33317 4.86657 C_3 4 0 0.03193 +HETATM 128 O128 RES A 444 19.63827 8.14994 5.56401 O_3 2 2 -0.39965 +HETATM 129 H129 RES A 444 20.82510 9.82112 5.40128 H_ 1 0 0.05269 +HETATM 130 H130 RES A 444 20.34186 9.07963 3.85908 H_ 1 0 0.05269 +HETATM 131 H131 RES A 444 19.16051 10.01349 4.80673 H_ 1 0 0.05269 +HETATM 132 H132 RES A 444 18.86130 7.79949 5.07585 H___A 1 0 0.20964 +HETATM 133 C133 RES A 444 5.99486 1.97634 5.72513 C_3 4 0 0.03193 +HETATM 134 O134 RES A 444 6.74021 3.13466 6.08586 O_3 2 2 -0.39965 +HETATM 135 H135 RES A 444 4.92875 2.19578 5.79288 H_ 1 0 0.05269 +HETATM 136 H136 RES A 444 6.23376 1.68432 4.70221 H_ 1 0 0.05269 +HETATM 137 H137 RES A 444 6.23815 1.15441 6.40034 H_ 1 0 0.05269 +HETATM 138 H138 RES A 444 7.67684 2.83917 6.07790 H___A 1 0 0.20964 +HETATM 139 C139 RES A 444 13.03835 7.12913 5.28770 C_3 4 0 0.03193 +HETATM 140 O140 RES A 444 13.02644 7.55487 6.64544 O_3 2 2 -0.39965 +HETATM 141 H141 RES A 444 12.06949 6.70203 5.02747 H_ 1 0 0.05269 +HETATM 142 H142 RES A 444 13.24117 7.98172 4.63978 H_ 1 0 0.05269 +HETATM 143 H143 RES A 444 13.81531 6.37647 5.14697 H_ 1 0 0.05269 +HETATM 144 H144 RES A 444 12.38966 8.29858 6.65964 H___A 1 0 0.20964 +HETATM 145 C145 RES A 444 10.64649 1.42163 6.99575 C_3 4 0 0.03193 +HETATM 146 O146 RES A 444 11.32932 1.55767 8.23581 O_3 2 2 -0.39965 +HETATM 147 H147 RES A 444 9.77461 0.78340 7.13967 H_ 1 0 0.05269 +HETATM 148 H148 RES A 444 10.32031 2.40213 6.64261 H_ 1 0 0.05269 +HETATM 149 H149 RES A 444 11.30461 0.96891 6.25436 H_ 1 0 0.05269 +HETATM 150 H150 RES A 444 12.13048 2.09412 8.04749 H___A 1 0 0.20964 +HETATM 151 C151 RES A 444 7.70974 10.56643 0.43745 C_3 4 0 0.03193 +HETATM 152 O152 RES A 444 6.69643 10.25499 1.38817 O_3 2 2 -0.39965 +HETATM 153 H153 RES A 444 8.59868 10.91732 0.96199 H_ 1 0 0.05269 +HETATM 154 H154 RES A 444 7.96121 9.67471 -0.13665 H_ 1 0 0.05269 +HETATM 155 H155 RES A 444 7.36428 11.34806 -0.24011 H_ 1 0 0.05269 +HETATM 156 H156 RES A 444 5.94241 9.89154 0.87302 H___A 1 0 0.20964 +HETATM 157 C157 RES A 444 12.78344 1.18067 14.16301 C_3 4 0 0.03193 +HETATM 158 O158 RES A 444 14.01647 1.62010 13.60417 O_3 2 2 -0.39965 +HETATM 159 H159 RES A 444 12.98217 0.47776 14.97222 H_ 1 0 0.05269 +HETATM 160 H160 RES A 444 12.23227 2.03435 14.55662 H_ 1 0 0.05269 +HETATM 161 H161 RES A 444 12.18352 0.68832 13.39874 H_ 1 0 0.05269 +HETATM 162 H162 RES A 444 13.77530 2.26070 12.89474 H___A 1 0 0.20964 +HETATM 163 C163 RES A 444 16.94139 17.42253 1.05686 C_3 4 0 0.03193 +HETATM 164 O164 RES A 444 16.08424 16.29569 1.04946 O_3 2 2 -0.39965 +HETATM 165 H165 RES A 444 17.18791 17.69368 0.02960 H_ 1 0 0.05269 +HETATM 166 H166 RES A 444 16.43795 18.25970 1.54236 H_ 1 0 0.05269 +HETATM 167 H167 RES A 444 17.85566 17.18021 1.60025 H_ 1 0 0.05269 +HETATM 168 H168 RES A 444 15.85827 16.14412 1.99459 H___A 1 0 0.20964 +HETATM 169 C169 RES A 444 12.48878 18.07306 2.58158 C_3 4 0 0.03193 +HETATM 170 O170 RES A 444 13.76343 18.70451 2.65479 O_3 2 2 -0.39965 +HETATM 171 H171 RES A 444 12.02971 18.30966 1.62310 H_ 1 0 0.05269 +HETATM 172 H172 RES A 444 12.61189 16.99304 2.67149 H_ 1 0 0.05269 +HETATM 173 H173 RES A 444 11.85062 18.43623 3.38623 H_ 1 0 0.05269 +HETATM 174 H174 RES A 444 14.05960 18.54980 3.57438 H___A 1 0 0.20964 +HETATM 175 C175 RES A 444 19.92937 14.32320 3.09954 C_3 4 0 0.03193 +HETATM 176 O176 RES A 444 20.47921 14.98239 4.23349 O_3 2 2 -0.39965 +HETATM 177 H177 RES A 444 19.06424 14.88021 2.74247 H_ 1 0 0.05269 +HETATM 178 H178 RES A 444 20.67424 14.26863 2.30532 H_ 1 0 0.05269 +HETATM 179 H179 RES A 444 19.62003 13.31457 3.37662 H_ 1 0 0.05269 +HETATM 180 H180 RES A 444 21.24382 14.42340 4.50083 H___A 1 0 0.20964 +HETATM 181 C181 RES A 444 10.63009 10.62036 5.48247 C_3 4 0 0.03193 +HETATM 182 O182 RES A 444 11.32080 9.96459 6.53930 O_3 2 2 -0.39965 +HETATM 183 H183 RES A 444 9.97896 9.90801 4.97371 H_ 1 0 0.05269 +HETATM 184 H184 RES A 444 10.02580 11.43533 5.88411 H_ 1 0 0.05269 +HETATM 185 H185 RES A 444 11.34799 11.02578 4.76860 H_ 1 0 0.05269 +HETATM 186 H186 RES A 444 11.85790 10.67095 6.95281 H___A 1 0 0.20964 +HETATM 187 C187 RES A 444 15.65699 9.09727 17.99408 C_3 4 0 0.03193 +HETATM 188 O188 RES A 444 16.90142 9.78939 17.98916 O_3 2 2 -0.39965 +HETATM 189 H189 RES A 444 15.04412 9.44428 18.82685 H_ 1 0 0.05269 +HETATM 190 H190 RES A 444 15.12611 9.28242 17.05809 H_ 1 0 0.05269 +HETATM 191 H191 RES A 444 15.82887 8.02576 18.10423 H_ 1 0 0.05269 +HETATM 192 H192 RES A 444 17.40700 9.38003 17.24481 H___A 1 0 0.20964 +HETATM 193 C193 RES A 444 17.18063 5.09511 5.97377 C_3 4 0 0.03193 +HETATM 194 O194 RES A 444 17.00699 3.69621 6.16625 O_3 2 2 -0.39965 +HETATM 195 H195 RES A 444 16.80087 5.38050 4.99222 H_ 1 0 0.05269 +HETATM 196 H196 RES A 444 16.63290 5.63866 6.74297 H_ 1 0 0.05269 +HETATM 197 H197 RES A 444 18.23947 5.34654 6.03632 H_ 1 0 0.05269 +HETATM 198 H198 RES A 444 17.37922 3.51369 7.05728 H___A 1 0 0.20964 +HETATM 199 C199 RES A 444 9.27176 16.96360 18.60348 C_3 4 0 0.03193 +HETATM 200 O200 RES A 444 10.16048 17.88001 19.23027 O_3 2 2 -0.39965 +HETATM 201 H201 RES A 444 8.24372 17.25233 18.82182 H_ 1 0 0.05269 +HETATM 202 H202 RES A 444 9.42846 16.97594 17.52377 H_ 1 0 0.05269 +HETATM 203 H203 RES A 444 9.45162 15.95835 18.98512 H_ 1 0 0.05269 +HETATM 204 H204 RES A 444 11.05433 17.57777 18.98374 H___A 1 0 0.20964 +HETATM 205 C205 RES A 444 19.02698 11.32629 8.74382 C_3 4 0 0.03193 +HETATM 206 O206 RES A 444 19.55395 11.57496 7.44476 O_3 2 2 -0.39965 +HETATM 207 H207 RES A 444 19.84306 11.28874 9.46486 H_ 1 0 0.05269 +HETATM 208 H208 RES A 444 18.34041 12.12651 9.02172 H_ 1 0 0.05269 +HETATM 209 H209 RES A 444 18.49941 10.37268 8.75573 H_ 1 0 0.05269 +HETATM 210 H210 RES A 444 18.77484 11.55877 6.84653 H___A 1 0 0.20964 +HETATM 211 C211 RES A 444 13.70984 17.91381 18.18096 C_3 4 0 0.03193 +HETATM 212 O212 RES A 444 12.78082 16.86629 18.42949 O_3 2 2 -0.39965 +HETATM 213 H213 RES A 444 14.65264 17.49419 17.82801 H_ 1 0 0.05269 +HETATM 214 H214 RES A 444 13.30579 18.58561 17.42320 H_ 1 0 0.05269 +HETATM 215 H215 RES A 444 13.88737 18.47185 19.10049 H_ 1 0 0.05269 +HETATM 216 H216 RES A 444 12.70938 16.39241 17.57615 H___A 1 0 0.20964 +HETATM 217 C217 RES A 444 7.96084 1.88854 9.90132 C_3 4 0 0.03193 +HETATM 218 O218 RES A 444 7.16836 0.76877 10.27166 O_3 2 2 -0.39965 +HETATM 219 H219 RES A 444 8.08701 1.90679 8.82000 H_ 1 0 0.05269 +HETATM 220 H220 RES A 444 7.47244 2.80930 10.22050 H_ 1 0 0.05269 +HETATM 221 H221 RES A 444 8.93667 1.81039 10.37952 H_ 1 0 0.05269 +HETATM 222 H222 RES A 444 6.33219 0.87991 9.77220 H___A 1 0 0.20964 +HETATM 223 C223 RES A 444 8.67989 16.70958 5.83790 C_3 4 0 0.03193 +HETATM 224 O224 RES A 444 8.12024 17.60224 6.79460 O_3 2 2 -0.39965 +HETATM 225 H225 RES A 444 8.09228 16.75013 4.91967 H_ 1 0 0.05269 +HETATM 226 H226 RES A 444 9.70728 17.00048 5.62151 H_ 1 0 0.05269 +HETATM 227 H227 RES A 444 8.66415 15.69153 6.22812 H_ 1 0 0.05269 +HETATM 228 H228 RES A 444 8.61953 17.44038 7.62546 H___A 1 0 0.20964 +HETATM 229 C229 RES A 444 8.92912 4.00904 0.50900 C_3 4 0 0.03193 +HETATM 230 O230 RES A 444 8.96759 5.27857 -0.13058 O_3 2 2 -0.39965 +HETATM 231 H231 RES A 444 8.33969 4.08141 1.42278 H_ 1 0 0.05269 +HETATM 232 H232 RES A 444 8.47682 3.27429 -0.15833 H_ 1 0 0.05269 +HETATM 233 H233 RES A 444 9.94193 3.69036 0.75961 H_ 1 0 0.05269 +HETATM 234 H234 RES A 444 9.53405 5.14064 -0.92363 H___A 1 0 0.20964 +HETATM 235 C235 RES A 444 14.12006 6.78048 11.59632 C_3 4 0 0.03193 +HETATM 236 O236 RES A 444 13.07688 7.13628 10.69542 O_3 2 2 -0.39965 +HETATM 237 H237 RES A 444 14.86068 7.57932 11.63302 H_ 1 0 0.05269 +HETATM 238 H238 RES A 444 13.70582 6.62813 12.59405 H_ 1 0 0.05269 +HETATM 239 H239 RES A 444 14.60290 5.86276 11.26001 H_ 1 0 0.05269 +HETATM 240 H240 RES A 444 12.46641 6.36815 10.68540 H___A 1 0 0.20964 +HETATM 241 C241 RES A 444 11.17366 12.60541 17.35410 C_3 4 0 0.03193 +HETATM 242 O242 RES A 444 11.02139 13.96786 17.73395 O_3 2 2 -0.39965 +HETATM 243 H243 RES A 444 10.47704 11.99021 17.92352 H_ 1 0 0.05269 +HETATM 244 H244 RES A 444 10.96097 12.49402 16.29011 H_ 1 0 0.05269 +HETATM 245 H245 RES A 444 12.19388 12.27752 17.55780 H_ 1 0 0.05269 +HETATM 246 H246 RES A 444 11.62997 14.46572 17.15437 H___A 1 0 0.20964 +HETATM 247 C247 RES A 444 13.59375 17.68257 6.60725 C_3 4 0 0.03193 +HETATM 248 O248 RES A 444 14.41796 18.19915 5.56896 O_3 2 2 -0.39965 +HETATM 249 H249 RES A 444 12.56750 17.59958 6.25257 H_ 1 0 0.05269 +HETATM 250 H250 RES A 444 13.95140 16.69610 6.90350 H_ 1 0 0.05269 +HETATM 251 H251 RES A 444 13.62441 18.35441 7.46523 H_ 1 0 0.05269 +HETATM 252 H252 RES A 444 15.31701 18.26489 5.96089 H___A 1 0 0.20964 +HETATM 253 C253 RES A 444 5.00550 8.70879 7.93082 C_3 4 0 0.03193 +HETATM 254 O254 RES A 444 5.30633 7.53730 7.17920 O_3 2 2 -0.39965 +HETATM 255 H255 RES A 444 3.92410 8.80228 8.03546 H_ 1 0 0.05269 +HETATM 256 H256 RES A 444 5.45973 8.64206 8.92134 H_ 1 0 0.05269 +HETATM 257 H257 RES A 444 5.39337 9.58812 7.41497 H_ 1 0 0.05269 +HETATM 258 H258 RES A 444 6.28240 7.52607 7.08649 H___A 1 0 0.20964 +HETATM 259 C259 RES A 444 19.22046 1.28969 13.91270 C_3 4 0 0.03193 +HETATM 260 O260 RES A 444 20.08805 2.12898 14.66921 O_3 2 2 -0.39965 +HETATM 261 H261 RES A 444 18.36269 1.87059 13.57299 H_ 1 0 0.05269 +HETATM 262 H262 RES A 444 19.74873 0.89208 13.04541 H_ 1 0 0.05269 +HETATM 263 H263 RES A 444 18.87095 0.46148 14.53042 H_ 1 0 0.05269 +HETATM 264 H264 RES A 444 20.73583 1.52580 15.09558 H___A 1 0 0.20964 +HETATM 265 C265 RES A 444 5.65052 5.42047 10.40141 C_3 4 0 0.03193 +HETATM 266 O266 RES A 444 6.43233 5.15576 11.55959 O_3 2 2 -0.39965 +HETATM 267 H267 RES A 444 4.77591 4.76790 10.40245 H_ 1 0 0.05269 +HETATM 268 H268 RES A 444 5.31750 6.45945 10.40208 H_ 1 0 0.05269 +HETATM 269 H269 RES A 444 6.23775 5.22771 9.50311 H_ 1 0 0.05269 +HETATM 270 H270 RES A 444 7.22334 5.73649 11.49818 H___A 1 0 0.20964 +HETATM 271 C271 RES A 444 13.28289 5.81639 20.26495 C_3 4 0 0.03193 +HETATM 272 O272 RES A 444 14.46108 5.91020 19.47306 O_3 2 2 -0.39965 +HETATM 273 H273 RES A 444 12.54449 6.53149 19.89956 H_ 1 0 0.05269 +HETATM 274 H274 RES A 444 12.86565 4.81041 20.20085 H_ 1 0 0.05269 +HETATM 275 H275 RES A 444 13.51599 6.04282 21.30628 H_ 1 0 0.05269 +HETATM 276 H276 RES A 444 15.06689 5.21681 19.82048 H___A 1 0 0.20964 +HETATM 277 C277 RES A 444 8.93119 18.18764 13.28407 C_3 4 0 0.03193 +HETATM 278 O278 RES A 444 7.83369 17.94987 14.15258 O_3 2 2 -0.39965 +HETATM 279 H279 RES A 444 8.62256 18.85058 12.47662 H_ 1 0 0.05269 +HETATM 280 H280 RES A 444 9.74951 18.65521 13.83984 H_ 1 0 0.05269 +HETATM 281 H281 RES A 444 9.27914 17.24313 12.85839 H_ 1 0 0.05269 +HETATM 282 H282 RES A 444 8.18034 17.33710 14.83873 H___A 1 0 0.20964 +HETATM 283 C283 RES A 444 5.79456 2.19968 17.80701 C_3 4 0 0.03193 +HETATM 284 O284 RES A 444 6.24133 2.96696 16.69489 O_3 2 2 -0.39965 +HETATM 285 H285 RES A 444 5.95925 2.76662 18.72146 H_ 1 0 0.05269 +HETATM 286 H286 RES A 444 4.73133 1.97951 17.70368 H_ 1 0 0.05269 +HETATM 287 H287 RES A 444 6.35360 1.26369 17.85787 H_ 1 0 0.05269 +HETATM 288 H288 RES A 444 6.11167 2.36984 15.93032 H___A 1 0 0.20964 +HETATM 289 C289 RES A 444 7.02257 8.31146 13.32419 C_3 4 0 0.03193 +HETATM 290 O290 RES A 444 6.81830 9.58617 13.92250 O_3 2 2 -0.39965 +HETATM 291 H291 RES A 444 6.70351 7.53159 14.01772 H_ 1 0 0.05269 +HETATM 292 H292 RES A 444 6.43819 8.23664 12.40602 H_ 1 0 0.05269 +HETATM 293 H293 RES A 444 8.08019 8.17829 13.09255 H_ 1 0 0.05269 +HETATM 294 H294 RES A 444 7.15181 10.23194 13.26245 H___A 1 0 0.20964 +HETATM 295 C295 RES A 444 14.02631 3.46938 16.96774 C_3 4 0 0.03193 +HETATM 296 O296 RES A 444 13.54366 2.24600 17.51611 O_3 2 2 -0.39965 +HETATM 297 H297 RES A 444 13.77498 3.53066 15.91013 H_ 1 0 0.05269 +HETATM 298 H298 RES A 444 13.56595 4.30739 17.48900 H_ 1 0 0.05269 +HETATM 299 H299 RES A 444 15.10861 3.52592 17.07904 H_ 1 0 0.05269 +HETATM 300 H300 RES A 444 13.94305 2.20406 18.41525 H___A 1 0 0.20964 +HETATM 301 C301 RES A 444 1.20831 18.57486 2.95108 C_3 4 0 0.03193 +HETATM 302 O302 RES A 444 1.22576 19.81993 2.26075 O_3 2 2 -0.39965 +HETATM 303 H303 RES A 444 0.55458 18.64320 3.82147 H_ 1 0 0.05269 +HETATM 304 H304 RES A 444 0.84728 17.78646 2.28798 H_ 1 0 0.05269 +HETATM 305 H305 RES A 444 2.21813 18.32995 3.28130 H_ 1 0 0.05269 +HETATM 306 H306 RES A 444 0.30364 19.97372 1.97883 H___A 1 0 0.20964 +HETATM 307 C307 RES A 444 13.27354 18.56828 10.67719 C_3 4 0 0.03193 +HETATM 308 O308 RES A 444 12.48821 17.54334 10.07841 O_3 2 2 -0.39965 +HETATM 309 H309 RES A 444 12.67535 19.47728 10.75867 H_ 1 0 0.05269 +HETATM 310 H310 RES A 444 13.59103 18.25289 11.67155 H_ 1 0 0.05269 +HETATM 311 H311 RES A 444 14.15208 18.77184 10.06448 H_ 1 0 0.05269 +HETATM 312 H312 RES A 444 13.09935 16.78781 9.93641 H___A 1 0 0.20964 +HETATM 313 C313 RES A 444 6.36730 14.29234 8.10345 C_3 4 0 0.03193 +HETATM 314 O314 RES A 444 6.40678 13.98673 6.71535 O_3 2 2 -0.39965 +HETATM 315 H315 RES A 444 5.36805 14.09806 8.49177 H_ 1 0 0.05269 +HETATM 316 H316 RES A 444 7.08832 13.66856 8.63166 H_ 1 0 0.05269 +HETATM 317 H317 RES A 444 6.61905 15.34196 8.25886 H_ 1 0 0.05269 +HETATM 318 H318 RES A 444 5.76587 14.60457 6.30951 H___A 1 0 0.20964 +HETATM 319 C319 RES A 444 2.65328 9.08063 11.58358 C_3 4 0 0.03193 +HETATM 320 O320 RES A 444 2.00217 9.04988 10.31818 O_3 2 2 -0.39965 +HETATM 321 H321 RES A 444 2.77179 8.06201 11.95511 H_ 1 0 0.05269 +HETATM 322 H322 RES A 444 3.63556 9.54427 11.48302 H_ 1 0 0.05269 +HETATM 323 H323 RES A 444 2.05382 9.65342 12.29226 H_ 1 0 0.05269 +HETATM 324 H324 RES A 444 1.90245 9.98881 10.05330 H___A 1 0 0.20964 +HETATM 325 C325 RES A 444 16.09537 13.47946 18.75299 C_3 4 0 0.03193 +HETATM 326 O326 RES A 444 15.35647 12.29789 19.02596 O_3 2 2 -0.39965 +HETATM 327 H327 RES A 444 15.44738 14.34606 18.88103 H_ 1 0 0.05269 +HETATM 328 H328 RES A 444 16.93959 13.54850 19.44072 H_ 1 0 0.05269 +HETATM 329 H329 RES A 444 16.46394 13.45617 17.72675 H_ 1 0 0.05269 +HETATM 330 H330 RES A 444 15.94172 11.56097 18.74998 H___A 1 0 0.20964 +HETATM 331 C331 RES A 444 5.36713 6.40841 19.02468 C_3 4 0 0.03193 +HETATM 332 O332 RES A 444 6.23337 6.92207 18.01801 O_3 2 2 -0.39965 +HETATM 333 H333 RES A 444 4.33549 6.65297 18.77623 H_ 1 0 0.05269 +HETATM 334 H334 RES A 444 5.47707 5.32425 19.08654 H_ 1 0 0.05269 +HETATM 335 H335 RES A 444 5.62819 6.85675 19.98559 H_ 1 0 0.05269 +HETATM 336 H336 RES A 444 7.13950 6.67949 18.31120 H___A 1 0 0.20964 +HETATM 337 C337 RES A 444 1.77513 13.81811 9.21198 C_3 4 0 0.03193 +HETATM 338 O338 RES A 444 0.83100 14.28966 10.16552 O_3 2 2 -0.39965 +HETATM 339 H339 RES A 444 1.29728 13.75593 8.23483 H_ 1 0 0.05269 +HETATM 340 H340 RES A 444 2.62178 14.50388 9.15673 H_ 1 0 0.05269 +HETATM 341 H341 RES A 444 2.12880 12.82836 9.50371 H_ 1 0 0.05269 +HETATM 342 H342 RES A 444 1.30194 14.30478 11.02173 H___A 1 0 0.20964 +HETATM 343 C343 RES A 444 21.59943 4.06368 17.75073 C_3 4 0 0.03193 +HETATM 344 O344 RES A 444 21.85233 3.04768 18.71336 O_3 2 2 -0.39965 +HETATM 345 H345 RES A 444 22.11092 3.81498 16.82008 H_ 1 0 0.05269 +HETATM 346 H346 RES A 444 20.52800 4.13659 17.56408 H_ 1 0 0.05269 +HETATM 347 H347 RES A 444 21.97071 5.01986 18.11886 H_ 1 0 0.05269 +HETATM 348 H348 RES A 444 21.40074 3.34325 19.53474 H___A 1 0 0.20964 +HETATM 349 C349 RES A 444 16.52622 4.73908 13.63762 C_3 4 0 0.03193 +HETATM 350 O350 RES A 444 15.55282 5.45454 14.38889 O_3 2 2 -0.39965 +HETATM 351 H351 RES A 444 16.03370 3.96708 13.04616 H_ 1 0 0.05269 +HETATM 352 H352 RES A 444 17.05262 5.42291 12.96909 H_ 1 0 0.05269 +HETATM 353 H353 RES A 444 17.24076 4.27126 14.31456 H_ 1 0 0.05269 +HETATM 354 H354 RES A 444 16.06701 6.07053 14.95693 H___A 1 0 0.20964 +HETATM 355 C355 RES A 444 20.20141 14.20302 18.50889 C_3 4 0 0.03193 +HETATM 356 O356 RES A 444 21.44729 13.78288 19.04009 O_3 2 2 -0.39965 +HETATM 357 H357 RES A 444 20.32931 15.13613 17.95996 H_ 1 0 0.05269 +HETATM 358 H358 RES A 444 19.81275 13.43791 17.83324 H_ 1 0 0.05269 +HETATM 359 H359 RES A 444 19.48848 14.36395 19.32079 H_ 1 0 0.05269 +HETATM 360 H360 RES A 444 21.25026 12.96615 19.54627 H___A 1 0 0.20964 +HETATM 361 C361 RES A 444 3.32298 14.94425 16.50422 C_3 4 0 0.03193 +HETATM 362 O362 RES A 444 4.38694 14.00670 16.37303 O_3 2 2 -0.39965 +HETATM 363 H363 RES A 444 3.54498 15.83135 15.91086 H_ 1 0 0.05269 +HETATM 364 H364 RES A 444 2.39143 14.50263 16.15017 H_ 1 0 0.05269 +HETATM 365 H365 RES A 444 3.21366 15.23418 17.54978 H_ 1 0 0.05269 +HETATM 366 H366 RES A 444 4.09659 13.20452 16.85511 H___A 1 0 0.20964 +HETATM 367 C367 RES A 444 10.00891 1.19780 16.80998 C_3 4 0 0.03193 +HETATM 368 O368 RES A 444 10.58951 1.67540 18.01757 O_3 2 2 -0.39965 +HETATM 369 H369 RES A 444 8.95573 0.97837 16.97853 H_ 1 0 0.05269 +HETATM 370 H370 RES A 444 10.09279 1.95889 16.03422 H_ 1 0 0.05269 +HETATM 371 H371 RES A 444 10.51430 0.28729 16.48583 H_ 1 0 0.05269 +HETATM 372 H372 RES A 444 11.54632 1.78202 17.83462 H___A 1 0 0.20964 +HETATM 373 C373 RES A 444 1.31776 5.21190 2.64974 C_3 4 0 0.03193 +HETATM 374 O374 RES A 444 0.78156 4.20400 1.79964 O_3 2 2 -0.39965 +HETATM 375 H375 RES A 444 2.00060 5.84322 2.08036 H_ 1 0 0.05269 +HETATM 376 H376 RES A 444 0.50993 5.82499 3.05018 H_ 1 0 0.05269 +HETATM 377 H377 RES A 444 1.85905 4.74873 3.47448 H_ 1 0 0.05269 +HETATM 378 H378 RES A 444 0.20631 3.65922 2.38482 H___A 1 0 0.20964 +HETATM 379 C379 RES A 444 5.74906 1.64126 13.27894 C_3 4 0 0.03193 +HETATM 380 O380 RES A 444 5.74933 0.96366 14.53304 O_3 2 2 -0.39965 +HETATM 381 H381 RES A 444 5.05775 2.48272 13.31880 H_ 1 0 0.05269 +HETATM 382 H382 RES A 444 6.74849 2.01315 13.05234 H_ 1 0 0.05269 +HETATM 383 H383 RES A 444 5.43187 0.95557 12.49248 H_ 1 0 0.05269 +HETATM 384 H384 RES A 444 6.42516 0.25912 14.43537 H___A 1 0 0.20964 +FORMAT CONECT (a6,12i6) +CONECT 1 2 3 4 5 +CONECT 2 1 6 +CONECT 3 1 +CONECT 4 1 +CONECT 5 1 +CONECT 6 2 +CONECT 7 8 9 10 11 +CONECT 8 7 12 +CONECT 9 7 +CONECT 10 7 +CONECT 11 7 +CONECT 12 8 +CONECT 13 14 15 16 17 +CONECT 14 13 18 +CONECT 15 13 +CONECT 16 13 +CONECT 17 13 +CONECT 18 14 +CONECT 19 20 21 22 23 +CONECT 20 19 24 +CONECT 21 19 +CONECT 22 19 +CONECT 23 19 +CONECT 24 20 +CONECT 25 26 27 28 29 +CONECT 26 25 30 +CONECT 27 25 +CONECT 28 25 +CONECT 29 25 +CONECT 30 26 +CONECT 31 32 33 34 35 +CONECT 32 31 36 +CONECT 33 31 +CONECT 34 31 +CONECT 35 31 +CONECT 36 32 +CONECT 37 38 39 40 41 +CONECT 38 37 42 +CONECT 39 37 +CONECT 40 37 +CONECT 41 37 +CONECT 42 38 +CONECT 43 44 45 46 47 +CONECT 44 43 48 +CONECT 45 43 +CONECT 46 43 +CONECT 47 43 +CONECT 48 44 +CONECT 49 50 51 52 53 +CONECT 50 49 54 +CONECT 51 49 +CONECT 52 49 +CONECT 53 49 +CONECT 54 50 +CONECT 55 56 57 58 59 +CONECT 56 55 60 +CONECT 57 55 +CONECT 58 55 +CONECT 59 55 +CONECT 60 56 +CONECT 61 62 63 64 65 +CONECT 62 61 66 +CONECT 63 61 +CONECT 64 61 +CONECT 65 61 +CONECT 66 62 +CONECT 67 68 69 70 71 +CONECT 68 67 72 +CONECT 69 67 +CONECT 70 67 +CONECT 71 67 +CONECT 72 68 +CONECT 73 74 75 76 77 +CONECT 74 73 78 +CONECT 75 73 +CONECT 76 73 +CONECT 77 73 +CONECT 78 74 +CONECT 79 80 81 82 83 +CONECT 80 79 84 +CONECT 81 79 +CONECT 82 79 +CONECT 83 79 +CONECT 84 80 +CONECT 85 86 87 88 89 +CONECT 86 85 90 +CONECT 87 85 +CONECT 88 85 +CONECT 89 85 +CONECT 90 86 +CONECT 91 92 93 94 95 +CONECT 92 91 96 +CONECT 93 91 +CONECT 94 91 +CONECT 95 91 +CONECT 96 92 +CONECT 97 98 99 100 101 +CONECT 98 97 102 +CONECT 99 97 +CONECT 100 97 +CONECT 101 97 +CONECT 102 98 +CONECT 103 104 105 106 107 +CONECT 104 103 108 +CONECT 105 103 +CONECT 106 103 +CONECT 107 103 +CONECT 108 104 +CONECT 109 110 111 112 113 +CONECT 110 109 114 +CONECT 111 109 +CONECT 112 109 +CONECT 113 109 +CONECT 114 110 +CONECT 115 116 117 118 119 +CONECT 116 115 120 +CONECT 117 115 +CONECT 118 115 +CONECT 119 115 +CONECT 120 116 +CONECT 121 122 123 124 125 +CONECT 122 121 126 +CONECT 123 121 +CONECT 124 121 +CONECT 125 121 +CONECT 126 122 +CONECT 127 128 129 130 131 +CONECT 128 127 132 +CONECT 129 127 +CONECT 130 127 +CONECT 131 127 +CONECT 132 128 +CONECT 133 134 135 136 137 +CONECT 134 133 138 +CONECT 135 133 +CONECT 136 133 +CONECT 137 133 +CONECT 138 134 +CONECT 139 140 141 142 143 +CONECT 140 139 144 +CONECT 141 139 +CONECT 142 139 +CONECT 143 139 +CONECT 144 140 +CONECT 145 146 147 148 149 +CONECT 146 145 150 +CONECT 147 145 +CONECT 148 145 +CONECT 149 145 +CONECT 150 146 +CONECT 151 152 153 154 155 +CONECT 152 151 156 +CONECT 153 151 +CONECT 154 151 +CONECT 155 151 +CONECT 156 152 +CONECT 157 158 159 160 161 +CONECT 158 157 162 +CONECT 159 157 +CONECT 160 157 +CONECT 161 157 +CONECT 162 158 +CONECT 163 164 165 166 167 +CONECT 164 163 168 +CONECT 165 163 +CONECT 166 163 +CONECT 167 163 +CONECT 168 164 +CONECT 169 170 171 172 173 +CONECT 170 169 174 +CONECT 171 169 +CONECT 172 169 +CONECT 173 169 +CONECT 174 170 +CONECT 175 176 177 178 179 +CONECT 176 175 180 +CONECT 177 175 +CONECT 178 175 +CONECT 179 175 +CONECT 180 176 +CONECT 181 182 183 184 185 +CONECT 182 181 186 +CONECT 183 181 +CONECT 184 181 +CONECT 185 181 +CONECT 186 182 +CONECT 187 188 189 190 191 +CONECT 188 187 192 +CONECT 189 187 +CONECT 190 187 +CONECT 191 187 +CONECT 192 188 +CONECT 193 194 195 196 197 +CONECT 194 193 198 +CONECT 195 193 +CONECT 196 193 +CONECT 197 193 +CONECT 198 194 +CONECT 199 200 201 202 203 +CONECT 200 199 204 +CONECT 201 199 +CONECT 202 199 +CONECT 203 199 +CONECT 204 200 +CONECT 205 206 207 208 209 +CONECT 206 205 210 +CONECT 207 205 +CONECT 208 205 +CONECT 209 205 +CONECT 210 206 +CONECT 211 212 213 214 215 +CONECT 212 211 216 +CONECT 213 211 +CONECT 214 211 +CONECT 215 211 +CONECT 216 212 +CONECT 217 218 219 220 221 +CONECT 218 217 222 +CONECT 219 217 +CONECT 220 217 +CONECT 221 217 +CONECT 222 218 +CONECT 223 224 225 226 227 +CONECT 224 223 228 +CONECT 225 223 +CONECT 226 223 +CONECT 227 223 +CONECT 228 224 +CONECT 229 230 231 232 233 +CONECT 230 229 234 +CONECT 231 229 +CONECT 232 229 +CONECT 233 229 +CONECT 234 230 +CONECT 235 236 237 238 239 +CONECT 236 235 240 +CONECT 237 235 +CONECT 238 235 +CONECT 239 235 +CONECT 240 236 +CONECT 241 242 243 244 245 +CONECT 242 241 246 +CONECT 243 241 +CONECT 244 241 +CONECT 245 241 +CONECT 246 242 +CONECT 247 248 249 250 251 +CONECT 248 247 252 +CONECT 249 247 +CONECT 250 247 +CONECT 251 247 +CONECT 252 248 +CONECT 253 254 255 256 257 +CONECT 254 253 258 +CONECT 255 253 +CONECT 256 253 +CONECT 257 253 +CONECT 258 254 +CONECT 259 260 261 262 263 +CONECT 260 259 264 +CONECT 261 259 +CONECT 262 259 +CONECT 263 259 +CONECT 264 260 +CONECT 265 266 267 268 269 +CONECT 266 265 270 +CONECT 267 265 +CONECT 268 265 +CONECT 269 265 +CONECT 270 266 +CONECT 271 272 273 274 275 +CONECT 272 271 276 +CONECT 273 271 +CONECT 274 271 +CONECT 275 271 +CONECT 276 272 +CONECT 277 278 279 280 281 +CONECT 278 277 282 +CONECT 279 277 +CONECT 280 277 +CONECT 281 277 +CONECT 282 278 +CONECT 283 284 285 286 287 +CONECT 284 283 288 +CONECT 285 283 +CONECT 286 283 +CONECT 287 283 +CONECT 288 284 +CONECT 289 290 291 292 293 +CONECT 290 289 294 +CONECT 291 289 +CONECT 292 289 +CONECT 293 289 +CONECT 294 290 +CONECT 295 296 297 298 299 +CONECT 296 295 300 +CONECT 297 295 +CONECT 298 295 +CONECT 299 295 +CONECT 300 296 +CONECT 301 302 303 304 305 +CONECT 302 301 306 +CONECT 303 301 +CONECT 304 301 +CONECT 305 301 +CONECT 306 302 +CONECT 307 308 309 310 311 +CONECT 308 307 312 +CONECT 309 307 +CONECT 310 307 +CONECT 311 307 +CONECT 312 308 +CONECT 313 314 315 316 317 +CONECT 314 313 318 +CONECT 315 313 +CONECT 316 313 +CONECT 317 313 +CONECT 318 314 +CONECT 319 320 321 322 323 +CONECT 320 319 324 +CONECT 321 319 +CONECT 322 319 +CONECT 323 319 +CONECT 324 320 +CONECT 325 326 327 328 329 +CONECT 326 325 330 +CONECT 327 325 +CONECT 328 325 +CONECT 329 325 +CONECT 330 326 +CONECT 331 332 333 334 335 +CONECT 332 331 336 +CONECT 333 331 +CONECT 334 331 +CONECT 335 331 +CONECT 336 332 +CONECT 337 338 339 340 341 +CONECT 338 337 342 +CONECT 339 337 +CONECT 340 337 +CONECT 341 337 +CONECT 342 338 +CONECT 343 344 345 346 347 +CONECT 344 343 348 +CONECT 345 343 +CONECT 346 343 +CONECT 347 343 +CONECT 348 344 +CONECT 349 350 351 352 353 +CONECT 350 349 354 +CONECT 351 349 +CONECT 352 349 +CONECT 353 349 +CONECT 354 350 +CONECT 355 356 357 358 359 +CONECT 356 355 360 +CONECT 357 355 +CONECT 358 355 +CONECT 359 355 +CONECT 360 356 +CONECT 361 362 363 364 365 +CONECT 362 361 366 +CONECT 363 361 +CONECT 364 361 +CONECT 365 361 +CONECT 366 362 +CONECT 367 368 369 370 371 +CONECT 368 367 372 +CONECT 369 367 +CONECT 370 367 +CONECT 371 367 +CONECT 372 368 +CONECT 373 374 375 376 377 +CONECT 374 373 378 +CONECT 375 373 +CONECT 376 373 +CONECT 377 373 +CONECT 378 374 +CONECT 379 380 381 382 383 +CONECT 380 379 384 +CONECT 381 379 +CONECT 382 379 +CONECT 383 379 +CONECT 384 380 +END diff --git a/examples/dreiding/ch3oh.box.dreiding.cerius2.eng.dat b/examples/dreiding/ch3oh.box.dreiding.cerius2.eng.dat new file mode 100644 index 0000000000000000000000000000000000000000..b856598735d1a9566540ab18a49fdbf96688b6f5 --- /dev/null +++ b/examples/dreiding/ch3oh.box.dreiding.cerius2.eng.dat @@ -0,0 +1,56 @@ +Energy expression created for 3D-periodic boundary conditions. + Cell information: + Density (g/cc): 0.4573 + Volume (A**3): 7447.2363 + A: 19.9969 Alpha: 90.0000 + B: 19.1282 Beta : 90.0000 + C: 19.4697 Gamma: 90.0000 + + Summary of the energy expression: + Movable atoms : 384 Fixed atoms : 0 + Polar atoms : 0 + Bonds : 320 Angles : 448 + Torsions : 192 Inversions : 0 + Urey-Bradley : 0 Bend-bend : 0 + Stretch-stretch : 0 Sep-stretch-stretch : 0 + Stretch-bend-stretch : 0 Torsion-stretch : 0 + Torsion-bend-bend : 0 Stretch-torsion-stretch: 0 + Bend-torsion-bend : 0 + Hydrogen-bond acceptors: 64 Hydrogen-bond donors : 64 + Nonbond exclusions : 768 Polar-polar exclusions : 0 + + Total charge : -0.001 Movable atoms only : -0.001 + Total mass : 2050.688 Movable atoms only : 2050.688 + +Automatically calculating Ewald parameters for Coulomb sum. + +Summary of Non-bond set up :- + Non-bond list cutoff radius : 13.530 (A) + Number of non-bond terms in list : 101788 + This has been updated 1 times since the energy expression was created. + + Using Ewald sums for Coulomb terms with: + Eta=3.932, Rcut=11.530, Kcut=0.298, Acc.=0.001 + +VDW terms truncated at : 8.500 (A) + +Diagonal VdW parameters combined using the arithmetic combination rule. + +Summary of H-bond set up using a h-bond list. + +There are 604 interactions within hbond cutoffs of + Donor-acceptor distances less than 6.500 (A) and + Donor-h-acceptor angles greater than 90.000 (degrees) + +************************************************************************ + Energy Decomposition + Valence Terms Nonbond Terms + Bonds : 0.535675 Van der Waals : -56.0592 + Angles : 1.28188 Electrostatic : 234.036 + Torsions : 1.23250 Hydrogen Bonds: -68.7337 + Inversions : 0.000000E+00 Restraints : 0.000000E+00 + Urey-Bradley : 0.000000E+00 3-Body : 0.000000E+00 + Cross-Terms : 0.000000E+00 + Total Energy : 112.293 +************************************************************************ + diff --git a/examples/dreiding/data.dreiding 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+ 186 1 372 368 367 371 + 187 1 378 374 373 375 + 188 1 378 374 373 376 + 189 1 378 374 373 377 + 190 1 384 380 379 381 + 191 1 384 380 379 382 + 192 1 384 380 379 383 + +Impropers + diff --git a/examples/dreiding/in.dreiding b/examples/dreiding/in.dreiding new file mode 100644 index 0000000000000000000000000000000000000000..4b811248d483d0514363340cca777b616e3027e6 --- /dev/null +++ b/examples/dreiding/in.dreiding @@ -0,0 +1,39 @@ +units real +atom_style full +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 1.0 + +pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style none +kspace_style pppm 0.001 + +read_data data.dreiding + +pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478 +pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478 +pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677 +pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103 +pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478 +pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677 +pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103 +pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877 +pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302 +pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727 +pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4 +pair_modify mix arithmetic +neighbor 2.0 multi +neigh_modify every 2 delay 4 check yes +variable input index in.ch3oh.box.dreiding +variable sname index ch3oh.box.dreiding + +compute hb all pair hbond/dreiding/lj +variable C_hbond equal c_hb[1] #number hbonds +variable E_hbond equal c_hb[2] #hbond energy +thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol +thermo_modify line multi format float %14.6f + +run 0 diff --git a/examples/dreiding/log.dreiding.11Oct11.linux.1 b/examples/dreiding/log.dreiding.11Oct11.linux.1 new file mode 100644 index 0000000000000000000000000000000000000000..74267f98cc032bac5074e5a8ea96d54b18f555df --- /dev/null +++ b/examples/dreiding/log.dreiding.11Oct11.linux.1 @@ -0,0 +1,97 @@ +LAMMPS (10 Oct 2011) +units real +atom_style full +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 1.0 + +pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style none +kspace_style pppm 0.001 + +read_data data.dreiding + 4 = max bonds/atom + 6 = max angles/atom + 3 = max dihedrals/atom + 0 = max impropers/atom + orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697) + 1 by 1 by 1 processor grid + 384 atoms + 320 bonds + 448 angles + 192 dihedrals + 0 impropers + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 5 = max # of special neighbors + +pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478 +pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478 +pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677 +pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103 +pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478 +pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677 +pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103 +pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877 +pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302 +pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727 +pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4 +pair_modify mix arithmetic +neighbor 2.0 multi +neigh_modify every 2 delay 4 check yes +variable input index in.ch3oh.box.dreiding +variable sname index ch3oh.box.dreiding + +compute hb all pair hbond/dreiding/lj +variable C_hbond equal c_hb[1] #number hbonds +variable E_hbond equal c_hb[2] #hbond energy +thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol +thermo_modify line multi format float %14.6f + +run 0 +WARNING: No fixes defined, atoms won't move (verlet.cpp:52) +PPPM initialization ... +WARNING: System is not charge neutral, net charge = -0.00064 (pppm.cpp:204) + G vector = 0.142075 + grid = 3 3 3 + stencil order = 5 + RMS precision = 0.000329493 + using double precision FFTs + brick FFT buffer size/proc = 512 27 576 +Memory usage per processor = 7.9487 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = 113.723443 KinEng = 0.000000 Temp = 0.000000 +PotEng = 113.723443 E_bond = 0.535673 E_angle = 1.281880 +E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324 +E_coul = 597.224193 E_long = -361.169476 E_hbond = -69.322152 +C_hbond = 235.000000 Press = -847.552598 Volume = 7447.236335 +Loop time of 0 on 1 procs for 0 steps with 384 atoms + +Pair time (%) = 0 (0) +Bond time (%) = 0 (0) +Kspce time (%) = 0 (0) +Neigh time (%) = 0 (0) +Comm time (%) = 0 (0) +Outpt time (%) = 0 (0) +Other time (%) = 0 (0) + +FFT time (% of Kspce) = 0 (0) +FFT Gflps 3d (1d only) = 0 0 + +Nlocal: 384 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 4637 ave 4637 max 4637 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 101854 ave 101854 max 101854 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 203708 ave 203708 max 203708 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 203708 +Ave neighs/atom = 530.49 +Ave special neighs/atom = 4 +Neighbor list builds = 0 +Dangerous builds = 0 diff --git a/examples/dreiding/log.dreiding.11Oct11.linux.4 b/examples/dreiding/log.dreiding.11Oct11.linux.4 new file mode 100644 index 0000000000000000000000000000000000000000..3f0ac1c40d8b463488ebe212846ff8e6eb9cbea2 --- /dev/null +++ b/examples/dreiding/log.dreiding.11Oct11.linux.4 @@ -0,0 +1,121 @@ +LAMMPS (10 Oct 2011) +units real +atom_style full +boundary p p p +dielectric 1 +special_bonds lj/coul 0.0 0.0 1.0 + +pair_style hybrid/overlay hbond/dreiding/lj 2 6 6.5 90 lj/cut/coul/long 8.50000 11.5 +bond_style harmonic +angle_style harmonic +dihedral_style harmonic +improper_style none +kspace_style pppm 0.001 + +read_data data.dreiding + 4 = max bonds/atom + 6 = max angles/atom + 3 = max dihedrals/atom + 0 = max impropers/atom + orthogonal box = (0 0 0) to (19.9969 19.1282 19.4697) + 2 by 1 by 2 processor grid + 384 atoms + 320 bonds + 448 angles + 192 dihedrals + 0 impropers + 4 = max # of 1-2 neighbors + 3 = max # of 1-3 neighbors + 5 = max # of special neighbors + +pair_coeff 1 1 lj/cut/coul/long 0.015200000256300 2.846421344984478 +pair_coeff 1 2 lj/cut/coul/long 0.001232882795416 2.846421344984478 +pair_coeff 1 3 lj/cut/coul/long 0.038019995160237 3.159705878878677 +pair_coeff 1 4 lj/cut/coul/long 0.038139744011598 2.939787518071103 +pair_coeff 2 2 lj/cut/coul/long 9.99999974737875e-05 2.846421344984478 +pair_coeff 2 3 lj/cut/coul/long 0.003083828758188 3.159705878878677 +pair_coeff 2 4 lj/cut/coul/long 0.003093541672406 2.939787518071103 +pair_coeff 3 3 lj/cut/coul/long 0.095100000500679 3.472990412772877 +pair_coeff 3 4 lj/cut/coul/long 0.095399530150179 3.253072051965302 +pair_coeff 4 4 lj/cut/coul/long 0.095700003206730 3.033153691157727 +pair_coeff 4 4 hbond/dreiding/lj 2 i 0.4000E+01 2.750000000000000 4 +pair_modify mix arithmetic +neighbor 2.0 multi +neigh_modify every 2 delay 4 check yes +variable input index in.ch3oh.box.dreiding +variable sname index ch3oh.box.dreiding + +compute hb all pair hbond/dreiding/lj +variable C_hbond equal c_hb[1] #number hbonds +variable E_hbond equal c_hb[2] #hbond energy +thermo_style custom etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong v_E_hbond v_C_hbond press vol +thermo_modify line multi format float %14.6f + +run 0 +WARNING: No fixes defined, atoms won't move (verlet.cpp:52) +PPPM initialization ... +WARNING: System is not charge neutral, net charge = -0.00064 (pppm.cpp:204) + G vector = 0.142075 + grid = 3 3 3 + stencil order = 5 + RMS precision = 0.000329493 + using double precision FFTs +WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:216) + G vector = 0.143211 + grid = 3 3 3 + stencil order = 4 + RMS precision = 0.000315601 + using double precision FFTs +WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:216) + G vector = 0.140124 + grid = 3 3 3 + stencil order = 3 + RMS precision = 0.000354326 + using double precision FFTs +WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:216) + G vector = 0.127333 + grid = 3 3 3 + stencil order = 2 + RMS precision = 0.00055716 + using double precision FFTs +WARNING: Reducing PPPM order b/c stencil extends beyond neighbor processor (pppm.cpp:216) + G vector = 0.113516 + grid = 9 9 9 + stencil order = 1 + RMS precision = 0.000864991 + using double precision FFTs + brick FFT buffer size/proc = 360 243 360 +Memory usage per processor = 6.52575 Mbytes +---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- +TotEng = 118.484313 KinEng = 0.000000 Temp = 0.000000 +PotEng = 118.484313 E_bond = 0.535673 E_angle = 1.281880 +E_dihed = 1.232497 E_impro = 0.000000 E_vdwl = -125.381324 +E_coul = 529.430008 E_long = -288.614421 E_hbond = -69.322152 +C_hbond = 235.000000 Press = -803.848888 Volume = 7447.236335 +Loop time of 1.43051e-06 on 4 procs for 0 steps with 384 atoms + +Pair time (%) = 0 (0) +Bond time (%) = 0 (0) +Kspce time (%) = 0 (0) +Neigh time (%) = 0 (0) +Comm time (%) = 0 (0) +Outpt time (%) = 0 (0) +Other time (%) = 1.43051e-06 (100) + +FFT time (% of Kspce) = 0 (0) +FFT Gflps 3d (1d only) = 0 0 + +Nlocal: 96 ave 104 max 87 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 3063.25 ave 3108 max 3024 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +Neighs: 25463.5 ave 28799 max 22471 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +FullNghs: 50927 ave 55516 max 46073 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 203708 +Ave neighs/atom = 530.49 +Ave special neighs/atom = 4 +Neighbor list builds = 0 +Dangerous builds = 0