From: [EMAIL PROTECTED]
Reply-To: Discussion list for GROMACS users <[email protected]>
To: [email protected]
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
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 but the volumes would grow too
big. In NVT, I can apparently go as high in temperature as I wish. I
suppose I
could get it to work for NPT as well, provided a massive increase of the
tau_p
pressure time coupling constant. I found no info on that in the mailing
list
and was wondering if anybody has experience on
a) How much can I increase tau_p without getting too unphysical (under the
assumption there is still anything physical at >500K!)? I read that the
important thing is to conserve the compressibility/tau_p ratio.. should I
change tau_p AND compressibility values for higher temperatures?
I assume your solvent is water and water is supposed to be
in the gas phase above 500 K. So I don't see the point in
increasing tau_p, as the stable configuration would be a protein
in a water gas.
Berk.
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