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?
b) Which, of the Berendsen and Parinello-Rahman barostats, would be more suited
for such high temperaure NPT simulations?
Thank you very much for your help!!
Pascal
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Pascal Baillod (PhD student)
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Swiss Federal Institute of Technology EPFL Tel: +41-(0)21-693-0322
Institute of Chemical Sciences and Engineering , Fax: +41-(0)21-693-0320
Laboratory of Computational Chemistry and Biochemistry [EMAIL PROTECTED]
Room BCH 4121, Avenue Forel, http://lcbcpc21.epfl.ch
CH-1015 Lausanne
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