Re: [AMBER] frcmod file for metal-amino acid complex

From: David A Case <case.biomaps.rutgers.edu>
Date: Tue, 22 Nov 2011 08:20:14 -0500

On Tue, Nov 22, 2011, Soma Ghosh wrote:
>
> Will parmchk work on a system as huge as 230 aa.

No. parmchk is designed to be used in combination with antechamber, on small
molecule (residue)-sized fragments. Furthermore, parmchk is designed for use
with the GAFF force field, not with the Amber force fields.

> Will the presence of metal effect its performance, like antechamber
> (antechamber does not work with metals)

Like antechamber, parmchk cannot be used for metal-based systems.

(We need to update the manual to make the connection between parmchk and
antechamber clearer).

....dac


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Received on Tue Nov 22 2011 - 05:30:05 PST
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