AMBER Archive (2004)

Subject: Re: AMBER: Trouble running molecular dynamics with an increase in temp in Sander

From: Carlos Simmerling (carlos_at_csb.sunysb.edu)
Date: Wed Jun 16 2004 - 10:15:20 CDT

I think that is because sander was using a negative force constant
for the restraints, because of the problem I posted earlier.
carlos
----- Original Message -----
From: "Andreas Svrcek-Seiler" <svrci_at_tbi.univie.ac.at>
To: <amber_at_scripps.edu>
Sent: Wednesday, June 16, 2004 10:58 AM
Subject: Re: AMBER: Trouble running molecular dynamics with an increase in
temp in Sander

> Hi,
> Your RESTRAINT enery seems to drop to -infinity, being converted into
> kinetic energy (->vlimit). I'm not familiar with the Amber-restraint
> options, but I think you should have a close look at them.
>
> I hope that helps,
> regards
> Andreas
>
> --
>
> )))))
> (((((
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> svrci_at_tbi.univie.ac.at
> .oooO Tel.:01-4277-52733
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