Re: amber-developers: evb based mixing

From: David A. Case <>
Date: Fri, 7 Oct 2005 02:30:22 -0700

On Thu, Oct 06, 2005, Ilyas Yildirim wrote:
> I have changed the source code of a couple of files in
> $AMBERHOME/src/sander directory to include a new mixing function, which
> different than (1-lambda)^klambda. There are two mixing subroutines, one
> is called as 'mix_frcti' and the other one is 'mix_evb'. The first one
> directly using the mixing function, and I have changed that subroutine
> include the new mixing function. Can someone inform me about the use of
> the second subroutine, mix_evb? I am not sure if I need to make any
> changes on that subroutine, too.

mix_evb is for empirical valence bond potentials. You don't need to do
anything with this.

Thanks for the other stuff. Do you have documentation for this? EIther
commit that to the CVS tree, or send me material in in form and I will
get it into the correct place.

Received on Wed Apr 05 2006 - 23:49:52 PDT
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