[gmx-users] Problem after tranferred CHARMM c36 to Gromacs
jianhuitian at gmail.com
Fri Sep 3 18:29:33 CEST 2010
Previously in gromacs, if you use Ryckaert-Bellemans type dihedrals, you
must erase the 1-4 pairs. Now for 4.5-beta3 dihedral function type 9, how do
you deal with the 1-4 pairs? Thanks.
---------- Forwarded message ----------
From: Jianhui Tian <jianhuitian at gmail.com>
Date: Fri, Sep 3, 2010 at 10:17 AM
Subject: Problem after tranferred CHARMM c36 to Gromacs
To: gmx-users at gromacs.org
Dear GMX users,
I am interested in using CHARMM c36 force field in Gromacs. I wrote a script
to generate the ffcharmmbon.itp, ffcharmmnb.itp and molecule.itp file.
After that, I compared the energy terms from Gromacs and NAMD. The bond,
angle, dihedral, improper and electrostatic energy terms all agree well.
However, there are big difference for VDW energy terms. Does anyone have any
hint for what might be wrong? Thanks a lot.
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