[gmx-users] Re: nve ensemble

Xavier Periole x.periole at chem.rug.nl
Tue May 4 18:42:01 CEST 2004

Linda wrote:

>Hi, XAvier,
>	I am sure they use NVE ensemble. You can refer paper "JMB, 2002, 322: 189-203". I asked their author about it, their answer is NVE ensemble. In fact, there are a bundle of papers which uses NVE ensemble at high-temperature. While, the water density at high-T is different from that at low-T. 
That's right they use NVE. Dis you ask them why they chose this ensemble
? That is not
a bad choice anyway, since they actually fix the volume to the reproduce
the experimental
density of their solvent. I don't know if they mention anything about
the pressure inthe paper.

>	Can you post some representative papers which is related to high-temperature NVT MD simulation? So that I can compare them. 
Actually no. But I've red several paper using the replica exchange
(Garcia, Pande for exemple) and most of them run their simulations in
NVT. I run
some of them also at NVT.

Perhaps somebody has the aswers ??? Why NVE rather than NVT ???



   Xavier Periole - Ph.D.

   Dept. of Biophysical Chemistry / MD Group 
   Univ. of Groningen
   9747 AG Groningen
   The Netherlands

   Tel: +31-503634329
   Fax: +31-503634800
   email: x.periole at chem.rug.nl
   web-page: md.chem.rug.nl/~periole

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