From 4337f2c240d7154e5e893fedeadc04d7409c58b1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer <akohlmey@gmail.com> Date: Fri, 30 Sep 2016 07:39:12 -0400 Subject: [PATCH] include charmm22 and charmm36 cmap files and include date added signature --- examples/cmap/charmm22.cmap | 3 +- potentials/charmm22.cmap | 1023 +++++++++++++++++++++++++++++++++++ potentials/charmm36.cmap | 1023 +++++++++++++++++++++++++++++++++++ 3 files changed, 2048 insertions(+), 1 deletion(-) create mode 100644 potentials/charmm22.cmap create mode 100644 potentials/charmm36.cmap diff --git a/examples/cmap/charmm22.cmap b/examples/cmap/charmm22.cmap index 782dcc5dbf..f2560856bb 100644 --- a/examples/cmap/charmm22.cmap +++ b/examples/cmap/charmm22.cmap @@ -1,4 +1,5 @@ -# Title: charmm correction map +# DATE: 2016-09-26 CONTRIBUTOR: Robert Latour, latourr@clemson.edu CITATION: TBA +# Title: charmm22/charmm27 dihedral correction map # alanine map, type 1 diff --git a/potentials/charmm22.cmap b/potentials/charmm22.cmap new file mode 100644 index 0000000000..f2560856bb --- /dev/null +++ b/potentials/charmm22.cmap @@ -0,0 +1,1023 @@ +# DATE: 2016-09-26 CONTRIBUTOR: Robert Latour, latourr@clemson.edu CITATION: TBA +# Title: charmm22/charmm27 dihedral correction map + +# alanine map, type 1 + +# -180 +0.126790 0.768700 0.971260 1.250970 2.121010 +2.695430 2.064440 1.764790 0.755870 -0.713470 +0.976130 -2.475520 -5.455650 -5.096450 -5.305850 +-3.975630 -3.088580 -2.784200 -2.677120 -2.646060 +-2.335350 -2.010440 -1.608040 -0.482250 + +# -165 +-0.802290 1.377090 1.577020 1.872290 2.398990 +2.461630 2.333840 1.904070 1.061460 0.518400 +-0.116320 -3.575440 -5.284480 -5.160310 -4.196010 +-3.276210 -2.715340 -1.806200 -1.101780 -1.210320 +-1.008810 -0.637100 -1.603360 -1.776870 + +# -150 +-0.634810 1.156210 1.624350 2.047200 2.653910 +2.691410 2.296420 1.960450 1.324930 2.038290 +-1.151510 -3.148610 -4.058280 -4.531850 -3.796370 +-2.572090 -1.727250 -0.961410 -0.282910 -0.479120 +-1.039340 -1.618060 -1.725460 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