[gmx-users] Re: nve ensemble
lindahl at csb.stanford.edu
Tue May 4 22:49:00 CEST 2004
That sounds like a nice way of saying "we don't know, but everybody
else was doing that, so we did it too" :-)
There is nothing *wrong* with NVE (or NVT), but as other people here
have already pointed out: any difference between ensembles is going to
be insignificant compares to the errors due to potentials not being
designed for high-temperature simulations...
Allen & Tildesley doesn't cover high-temperature simulations
specifically as far as I recall, but it's still a highly recommended
book - you can probably find it on Amazon.
On May 4, 2004, at 10:46 PM, Linda wrote:
> 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
> 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?
>> 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
> ? That is not
> a bad choice anyway, since they actually fix the volume to the
> 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 ???
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