Re: [AMBER] Replica Exchange

From: Rajendra Sharma <rajenbiotech.gmail.com>
Date: Wed, 14 Mar 2012 20:52:38 +0530

Dear All,

In replica exchange simulations, is NPT simulations are possible for
equilibration followed by NVT for the production run?

Sincerely,

Rajendra Sharma

On Wed, Mar 14, 2012 at 2:04 AM, Dmitry Mukha <dvmukha.gmail.com> wrote:

> Hi, Rajendra,
>
> try 'remd temperature' query in g**gle
>
> 2012/3/13 Rajendra Sharma <rajenbiotech.gmail.com>
>
> > Dear All,
> >
> > I have to perform explicit solvent replica exchange simulations on a
> small
> > peptide. I am not sure how to decide the number of replicas and
> > temperatures. It would be of great help ifi get a tutorial or
> publication
> > to perform the simulations.
> >
> > Sincerely,
> >
> > Rajendra
> >
> > --
> > Rajendra Sharma
> > Junior Research Fellow,
> > Computational Biophysics,
> > *National Center for Biological Sciences,*
> > (Tata institute of Fundamental Research)
> > India.
> > Mobile No. +91-9950675288
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> Sincerely,
> Dmitry Mukha
> Institute of Bioorganic Chemistry, NAS, Minsk, Belarus
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>



-- 
Rajendra Sharma
Junior Research Fellow,
Computational Biophysics,
*National Center for Biological Sciences,*
(Tata institute of Fundamental Research)
India.
Mobile No. +91-9950675288
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Mar 14 2012 - 08:30:02 PDT
Custom Search