Commit 031812b2 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

recreate 1gb1 input deck with CMAP included.

parent cf8dae5e
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+3278 −3221

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Original line number Diff line number Diff line
# Created by charmm2lammps v1.9.1 on Wed Oct  5 18:08:55 EDT 2016
# Command: charmm2lammps.pl -water -ions -border=2.0 all36_prot 1gb1
# Created by charmm2lammps v1.9.1 on Sun Jan 28 05:50:21 EST 2018
# Command: charmm2lammps.pl -border=2.0 -cmap=36 -ions -water all36_prot 1gb1

units           real
neigh_modify    delay 2 every 1
@@ -14,7 +14,10 @@ pair_style lj/charmm/coul/long 8 12
pair_modify     mix arithmetic
kspace_style    pppm 1e-6

read_data       1gb1.data
# Modify following line to point to the desired CMAP file
fix             cmap all cmap charmm36.cmap
fix_modify      cmap energy yes
read_data       1gb1.data fix cmap crossterm CMAP

special_bonds   charmm
thermo          10
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