Re: AMBER: Temperature Range For REMD

From: Carlos Simmerling <>
Date: Thu, 13 Mar 2008 11:26:44 -0400

I don't think anyone has really determined an "ideal" temperature.
Recent work by Ron Levy shows that high temperature can make things
worse if folding is non-Arrhenius. We usually use a highest T of about
400-500K. Above that you can have stability problems and also
invert chiralities, etc, so make sure to use restraints.

On Thu, Mar 13, 2008 at 11:20 AM, tushar garud <>

> Hello sir,
> what should be the ideal temperature range for REMD of a peptide?
> And how to decide temperature for swapping (tswap)?
> peptide details: 32% helical,7% beta sheet (PDB_id:1psv)
> Thanks.

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Received on Sun Mar 16 2008 - 06:07:23 PDT
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