Re: [AMBER] Adding parameters to the force field

From: David A Case <>
Date: Sun, 29 Nov 2015 18:34:30 -0700

On Fri, Nov 27, 2015, Timofey Tyugashev wrote:

> I want to add parameters to the force field for an iron-sulfur cluster
> from a published paper.
> Is there any comprehensible instruction on how to do this?
> I'm using GROMACS as MD engine with ff99sb-ildn, so I'm not really
> familiar with Amber toolset.

This might better be addressed at the GROMACS help sites. There are some
tools to help convert Amber files to GROMACS format, but you would need to
learn both the "Amber" way, and the tools to do the conversion. It may be
simpler to use GROMACS tools from the beginning.

[Aside: this is not a simple task in Amber; although if I knew which paper you
are referring to, and hence what sort of information is in it, it might be
possible to provide a more helpful reply.]


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Received on Sun Nov 29 2015 - 18:00:02 PST
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