[gmx-users] How to install a new force-field?

[Justin Lemkul]

On 12/23/18 9:38 AM, ZHANG Cheng wrote:
> Dear Gromacs users,
>
>
> In the pdb2gmx command, we are asked to select the force field to simulate our protein system. I am told that a99SB-disp and CHARMM36m are better force-field for the proteins. But both of them are not the default ones. Can I ask
>
>
> 1) What is the latest officical website to download them?
> At this website,
> http://www.gromacs.org/Downloads/User_contributions/Force_fields
> I could not find a99SB-disp and CHARMM36m.

CHARMM36m: http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs

>
> 2) How to install them?
> Is there a step-by-step instruction for the installation?

Just put the force field directory (suffixed with .ff) in $GMXLIB or the 
working directory. There's no "installation" needed, per se.

-Justin

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Justin A. Lemkul, Ph.D.
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