Re: [AMBER] NVT and NPT ensemble

From: Sangita Kachhap <>
Date: Mon, 03 Nov 2014 19:50:37 +0530


Thanks Jason

Ya I am doing same but I thought if there might be same particular
research article regarding it, thats why I have asked this question
other wise I am going through research article have used MD simulation
for their study.

On 2014-11-03 7:53 pm, Jason Swails wrote:

> On Mon, Nov 3, 2014 at 8:56 AM, Sangita Kachhap <>
> wrote:
>> Thanks Jason for reply I am not asking for any unpublished article I am asking for if there is any already published (clearly mentioned in my mail) article that will help to chose me ensemble NVT or NPT for production run.
> ​Ah, I somehow saw a phantom "un" in front of the "published" (you clearly
> said "published").
> But the rest of my response still applies: No single ensemble is
> appropriate for the production stage in all studies. That's why so many
> options exist. The articles that you should look for are those that carry
> out simulations similar to what you are trying (similar methods, simulation
> goals, and/or systems), and look at what they do. In my opinion, you
> should be doing this anyway. The articles that will help you the most are
> the articles you should probably already encounter with when you are
> familiarizing yourself with the part of the field you are conducting
> research in.
> An hour in the library can save a day in the lab, or so they say
> ​.​
> Good luck,
> Jason

Sangita Kachhap
Senior Research Fellow
C/O Dr. Balvinder Singh
Bioinformatics centre
CSIR-Institute of Microbial Technology
Chandigarh, Sector-39A, INDIA
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Received on Mon Nov 03 2014 - 07:00:02 PST
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