AMBER Archive (2007)

Subject: Re: AMBER: Problem with leaprc

From: David A. Case (case_at_scripps.edu)
Date: Fri Jun 29 2007 - 10:47:51 CDT

On Thu, Jun 28, 2007, yen li wrote:

> I am working with leaprc.ff03. Here i notice while running tleap that two
> parameter files parm99.dat & frcmod.ff03 are loaded. I also notice that
> frcmod.ff03 contains some duplicate torsion parameters e.g. N-CT-C-N (i.e.
> N-CT-C-N parameters occur both in parm99.dat & frcmod.ff03). Does it mean
> that the original parameters are overwritten or they both are used
> together in summation. Also a possible bug, in parm99.dat occurs CT-CT-N
> -C and in frcmod the same occurs as C -N -CT-CT.

The values in the frcmod file over-ride the ones in par99.dat. Be sure you
have applied bugfix.5 (see the Amber web site.)

....dac

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