From: [EMAIL PROTECTED]
Reply-To: Discussion list for GROMACS users
To: gmx-users@gromacs.org
Subject: [gmx-users] Highest possible temperature in NPT?
Date: Tue, 02 May 2006 16:39:57 +0200 (MEST)
Dear community,
I am trying to perform some wild REMD tests, and see the effect of very
high
[EMAIL PROTECTED] wrote:
It is not immediately clear how one would implement REMD with NPT. In the
simplest instance, your monte carlo test would be based on unscaled volumes
(that would later scale) and including data from some time period X after a move
would lead to a non-maxwellian distributi
It is not immediately clear how one would implement REMD with NPT. In the
simplest instance, your monte carlo test would be based on unscaled volumes
(that would later scale) and including data from some time period X after a move
would lead to a non-maxwellian distribution that was overly spread t
Dear community,
I am trying to perform some wild REMD tests, and see the effect of very high
temperature on a solvated 100-residue protein.. ("hottest" replica temperatures
of 500-1000K). So far, the simulations would crash whenever using the NPT
ensemble.. temperatures would remain correct b
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