From 7b1a0c4b1f70ef21b68d7c23b0f35926ac4d9341 Mon Sep 17 00:00:00 2001 From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa> Date: Fri, 2 Aug 2013 15:06:22 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10524 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- .../msi2lmp/test/reference/ethane-oplsaa.data | 89 +++++++++++++++++ .../test/reference/ethane-oplsaa.data2 | 97 +++++++++++++++++++ 2 files changed, 186 insertions(+) create mode 100644 tools/msi2lmp/test/reference/ethane-oplsaa.data create mode 100644 tools/msi2lmp/test/reference/ethane-oplsaa.data2 diff --git a/tools/msi2lmp/test/reference/ethane-oplsaa.data b/tools/msi2lmp/test/reference/ethane-oplsaa.data new file mode 100644 index 0000000000..33cf687b1f --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-oplsaa.data @@ -0,0 +1,89 @@ +LAMMPS data file from msi2lmp v3.8 for ethane-oplsaa + + 8 atoms + 7 bonds + 12 angles + 9 dihedrals + 0 impropers + + 2 atom types + 2 bond types + 2 angle types + 1 dihedral types + + -5.000000000 5.000000000 xlo xhi + -5.000000000 5.000000000 ylo yhi + -5.000000000 5.000000000 zlo zhi + +Masses + + 1 12.011150 + 2 1.007970 + +Pair Coeffs + + 1 0.0659999660 3.5000001502 + 2 0.0300002576 2.4999982005 + +Bond Coeffs + + 1 268.0000 1.5290 + 2 340.0000 1.0900 + +Angle Coeffs + + 1 37.5000 110.7000 + 2 33.0000 107.8000 + +Dihedral Coeffs + + 1 0.0000 0.0000 0.3180 0.0000 + +Atoms + + 1 1 1 -0.180000 4.462910000 -4.851670000 4.999590000 0 1 -1 + 2 1 1 -0.180000 -4.034510000 -4.920070000 -4.999750000 1 1 0 + 3 1 2 0.060000 4.099550000 -3.945520000 4.497500000 0 1 -1 + 4 1 2 0.060000 4.020330000 4.288350000 4.480160000 0 0 -1 + 5 1 2 0.060000 4.057610000 -4.843320000 -3.980190000 0 1 0 + 6 1 2 0.060000 -3.590020000 -4.055120000 -4.490510000 1 1 0 + 7 1 2 0.060000 -3.670120000 4.179410000 -4.488110000 1 0 0 + 8 1 2 0.060000 -3.629390000 -4.938620000 3.980150000 1 1 -1 + +Bonds + + 1 1 1 2 + 2 2 1 3 + 3 2 1 4 + 4 2 1 5 + 5 2 2 6 + 6 2 2 7 + 7 2 2 8 + +Angles + + 1 1 2 1 3 + 2 1 2 1 4 + 3 1 2 1 5 + 4 2 3 1 4 + 5 2 3 1 5 + 6 2 4 1 5 + 7 1 1 2 6 + 8 1 1 2 7 + 9 1 1 2 8 + 10 2 6 2 7 + 11 2 6 2 8 + 12 2 7 2 8 + +Dihedrals + + 1 1 3 1 2 6 + 2 1 3 1 2 7 + 3 1 3 1 2 8 + 4 1 4 1 2 6 + 5 1 4 1 2 7 + 6 1 4 1 2 8 + 7 1 5 1 2 6 + 8 1 5 1 2 7 + 9 1 5 1 2 8 + diff --git a/tools/msi2lmp/test/reference/ethane-oplsaa.data2 b/tools/msi2lmp/test/reference/ethane-oplsaa.data2 new file mode 100644 index 0000000000..51ac8544aa --- /dev/null +++ b/tools/msi2lmp/test/reference/ethane-oplsaa.data2 @@ -0,0 +1,97 @@ +LAMMPS data file via write_data, version 14 Aug 2013-ICMS, timestep = 38 + +8 atoms +2 atom types +7 bonds +2 bond types +12 angles +2 angle types +9 dihedrals +1 dihedral types + +-5.0000000000000000e+00 5.0000000000000000e+00 xlo xhi +-5.0000000000000000e+00 5.0000000000000000e+00 ylo yhi +-5.0000000000000000e+00 5.0000000000000000e+00 zlo zhi + +Masses + +1 12.0112 +2 1.00797 + +Pair Coeffs + +1 0.066 3.5 +2 0.0300003 2.5 + +Bond Coeffs + +1 268 1.529 +2 340 1.09 + +Angle Coeffs + +1 37.5 110.7 +2 33 107.8 + +Dihedral Coeffs + +1 0 0 0.318 0 + +Atoms + +1 1 1 -1.7999999999999999e-01 4.4513654787991950e+00 -4.8452952225235171e+00 4.9978618185413897e+00 0 1 -1 +2 1 1 -1.7999999999999999e-01 -4.0223413274230113e+00 -4.9265327783543249e+00 -4.9984426635205530e+00 1 1 0 +3 1 2 5.9999999999999998e-02 4.1118234494897825e+00 -3.9519955907798003e+00 4.4733619774254318e+00 0 1 -1 +4 1 2 5.9999999999999998e-02 4.0174988470475572e+00 4.2860576171223572e+00 4.5022469929383719e+00 0 0 -1 +5 1 2 5.9999999999999998e-02 4.0630111196035328e+00 -4.8077899330369602e+00 -3.9842586979365473e+00 0 1 0 +6 1 2 5.9999999999999998e-02 -3.5902683367048773e+00 -4.0732209849776302e+00 -4.4754195169139814e+00 1 1 0 +7 1 2 5.9999999999999998e-02 -3.6834327143496224e+00 4.1648625434843920e+00 -4.5005239377702599e+00 1 0 0 +8 1 2 5.9999999999999998e-02 -3.6312965164625557e+00 -4.9326456509345169e+00 3.9840140272361455e+00 1 1 -1 + +Velocities + +1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + +Bonds + +1 1 1 2 +2 2 1 3 +3 2 1 4 +4 2 1 5 +5 2 2 6 +6 2 2 7 +7 2 2 8 + +Angles + +1 1 2 1 3 +2 1 2 1 4 +3 1 2 1 5 +4 2 3 1 4 +5 2 3 1 5 +6 2 4 1 5 +7 1 1 2 6 +8 1 1 2 7 +9 1 1 2 8 +10 2 6 2 7 +11 2 6 2 8 +12 2 7 2 8 + +Dihedrals + +1 1 3 1 2 6 +2 1 3 1 2 7 +3 1 3 1 2 8 +4 1 4 1 2 6 +5 1 4 1 2 7 +6 1 4 1 2 8 +7 1 5 1 2 6 +8 1 5 1 2 7 +9 1 5 1 2 8 -- GitLab