Re: [AMBER] NVT and NPT ensemble

From: Sangita Kachhap <sangita.imtech.res.in>
Date: Mon, 03 Nov 2014 10:37:05 +0530

 

Hello AMBER users

Is there any published article regarding selection of NVT/NPT ensemble
for production run?

On 2014-07-23 8:24 am, Raman Parkesh wrote:

> You can see more discussion here
> http://comments.gmane.org/gmane.science.biology.gromacs.user/52915 [1]
>
> On 21 July 2014 14:25, Soumendranath Bhakat <bhakatsoumendranath.gmail.com>
> wrote:
> Please follow this thread to get some insight http://archive.ambermd.org/201103/0431.html [2] On Mon, Jul 21, 2014 at 10:17 AM, Sangita Kachhap <sangita.imtech.res.in> wrote: NVT and NPT are two commonly used ensemble during MD simulation of biomolecules. NPT must be used during equilibration just before changing to constant volume ensemble. So during production run NVT or NPT which one should be prefer and why -- Sangita Kachhap SRF C/O Dr. Balvinder Singh BIC IMTECH _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amber [3] -- Thanks & Regards; Soumendranath Bhakat _______________________________________________ AMBER mailing list AMBER.ambermd.org http://lists.ambermd.org/mailman/listinfo/amber [3]

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-- 
----------------------------------------------
Sangita Kachhap
Senior Research Fellow
C/O Dr. Balvinder Singh
Bioinformatics centre
CSIR-Institute of Microbial Technology
Chandigarh, Sector-39A, INDIA
----------------------------------------------
 
Links:
------
[1] http://comments.gmane.org/gmane.science.biology.gromacs.user/52915
[2] http://archive.ambermd.org/201103/0431.html
[3] http://lists.ambermd.org/mailman/listinfo/amber
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Received on Sun Nov 02 2014 - 21:30:02 PST
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