hi,
yes, it's possible to perform REMD in explicit water. But it requires lots
of CPU/GPUs.
An example of explicit water REMD:
http://pubs.acs.org/doi/full/10.1021/ct400862k
Multidimensional Replica Exchange Molecular Dynamics Yields a Converged
Ensemble of an RNA Tetranucleotide
Christina Bergonzo, Niel M. Henriksen, Daniel R. Roe, Jason M. Swails,
Adrian E. Roitberg, and Thomas E. Cheatham, III
Journal of Chemical Theory and Computation *2014* *10* (1), 492-499
DOI: 10.1021/ct400862k
<
http://linksource.ebsco.com/linking.aspx?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&__char_set=utf8&rft_id=info:doi/10.1021/ct400862k&rfr_id=info:sid/libx&rft.genre=article>
Hai
On Fri, Jul 15, 2016 at 7:23 AM, Annie Ancy <ancy.annie42.gmail.com> wrote:
> Dear all,
>
> I am decided to run REMD calculation for my peptide-peptide complex and i
> have doubt that is it possible to calculate REMD in explicit solvent
> method? (In tutorial vacuum state calculation was carried out) I am a
> beginner in REMD calculation so if u say some valuable points about REMD
> calculation means it will be so useful for me.
>
> Thanks in advance
>
> Regards
> --
>
> *I. Ancy*
> *Ph.D Research scholar*
> *Department of Physics*
> *Periyar University*
> *Salem-636011*
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Jul 18 2016 - 21:00:02 PDT
