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
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
>
>
>
> --
> Sincerely,
> Dmitry Mukha
> Institute of Bioorganic Chemistry, NAS, Minsk, Belarus
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>
--
Rajendra Sharma
Junior Research Fellow,
Computational Biophysics,
*National Center for Biological Sciences,*
(Tata institute of Fundamental Research)
India.
Mobile No. +91-9950675288
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Received on Wed Mar 14 2012 - 08:30:02 PDT
