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

[Justin Lemkul]

On 8/25/19 4:55 PM, Quin K wrote:
> Hi,
>
> 1. Are there any advantages of charmm forcefield over opls-all atom ff, for
> protein md simulation and protein+Inhibitor md simulation?

This decision is one only you can (and should) make after an examination 
of relevant literature. What have studies on similar systems concluded 
about the suitability of any particular force field?

> 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?

Why do you want seriously outdated parameters? You absolutely want the 
CMAP corrections, so CHARMM22 is a poor choice of force field. 
CHARMM22/CMAP is better but you should use CHARMM36m from 
http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs

-Justin

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Justin A. Lemkul, Ph.D.
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