[gmx-users] [gmx-user] advantage of charmm force field over opls for protein md simulation and protein+Inhibitor md simulation

Quin K profiles.ke at gmail.com
Sun Aug 25 22:55:33 CEST 2019


Hi,

1. Are there any advantages of charmm forcefield over opls-all atom ff, for
protein md simulation and protein+Inhibitor md simulation?

2. Where can i find parameter files (.mdp files) for charmm 22 forcefield
for gromacs?

3. Can  CHARMM27 all-atom force field (CHARM22 plus CMAP for proteins) be
used for point 1 above.?
If not how to have charmm 22 as an option for topology file generation?

Thank you very much.


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