Hi
Why are the value parameters in the prmtop file only half of the value of parameters in the frcmod file after I make a new
prmtop file with a new frcmod file?
Are the parameters defined differently in the two files?
Thanks
Lin
----- Original Message -----
From: "David A. Case" <case.scripps.edu>
Date: Monday, April 7, 2008 5:12 pm
Subject: Re: AMBER: how to change the force field parameters inside the prmtop file?
To: amber.scripps.edu
> 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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Received on Fri Apr 18 2008 - 21:17:47 PDT
