[gmx-users] Re: nve ensemble

[Linda]

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?

Luck, 

Linda

>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
methodology
(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