[gmx-users] Problem after tranferred CHARMM c36 to Gromacs
jianhuitian at gmail.com
Fri Sep 3 18:17:27 CEST 2010
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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