AMBER Archive (2008)

Subject: Re: AMBER: how to change the force field parameters inside the prmtop file?

From: David A. Case (case_at_scripps.edu)
Date: Mon Apr 07 2008 - 19:05:21 CDT

On Mon, Apr 07, 2008, Chih-Ying Lin wrote:
>

> how to change the force field parameters inside the prmtop file?
>
> Or, simply add new parameters in .frcmod file and the new parameters in
> frcmod will cover the old parameters in the prmtop file?

Unless you want to try to hand-edit the prmtop file itself (which is certainly
feasible), you need to make a new prmtop file (say, using a new frcmod file)
if you want the parameters to change. The sander program only looks at what
is in the prmtop file, and doesn't know anything about frcmod files.

...dac

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