[gmx-users] Re: nve ensemble
fuwei at adrik.bchs.uh.edu
Tue May 4 21:47:00 CEST 2004
Yes, XAvier, I asked them why use nve ensemble at high temperature? their answer is "this is very basic MD simulation question". While I do have no idea about it, so I ask it in mailinglist.
While a book named "Computer Simulation in chemical physics" edited by Allen and Tildesley may address this question. Unfortunately, our lib does not have this book. I hope you can find it out and share it with all.
In fact, I searched PUBMED by key word "high temperature, nvt", but I found 0 paper, so I want to know if you have such paper.
As for pressure, you can read their paper. I remember the pressure is aournd 0.25 at 498K simulation, but not quite sure.
By the way, I wonder if it is slow to run REMD?
> 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
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 ???
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