AMBER Archive (2003)

Subject: Re: AMBER: Comparing PE of different conformations

From: Carlos Simmerling (carlos_at_csb.sunysb.edu)
Date: Wed Aug 06 2003 - 11:45:53 CDT

yes, the phi and psi dihedrals.
there are other modifications to
parm94/99 that have been published,
you might check them too.
carlos

----- Original Message -----
From: "Pratul K. Agarwal" <pagarwal_at_linus.ornl.gov>
To: <amber_at_scripps.edu>
Sent: Wednesday, August 06, 2003 12:40 PM
Subject: Re: AMBER: Comparing PE of different conformations

> Dr. Simmerling,
>
> Thanks for the quick response.
>
> > You should also read our article and subsequent
> > ones about simulating trp-cage folding before
> > you get too far with it. I think you are seeing force
> > field artifacts. Parm98 is not a good choice (nor is
> > parm94 or 99).
>
> I did read the article and I was wondering if the only
> changes you made to Parm99 forcefield were the 3 dihedrals?
>
> With regards,
>
> Pratul
>
>
>
>
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