[gmx-users] Fwd: Selecting the temperature distribution

massimo sandal devicerandom at gmail.com
Tue Apr 23 14:04:41 CEST 2013


I don't understand your question. If you got the temperature distribution,
what else do you need?


2013/4/23 bharat gupta <bharat.85.monu at gmail.com>

> I have got the temperature distribution from the same link, but how to
> select evenly spaced temperatures for 56 replicas, I need to know that
>
>
> On Tue, Apr 23, 2013 at 6:21 PM, massimo sandal <devicerandom at gmail.com
> >wrote:
>
> > Look here: http://folding.bmc.uu.se/remd/
> >
> >
> >
> > 2013/4/23 bharat gupta <bharat.85.monu at gmail.com>
> >
> > > Dear gmx users,
> > >
> > > I am planning to run REMD for a peptide (406 atoms )+ solvent system
> > > (27639). The temperature range I selected is from 300 to 500. I want to
> > > select appropriate temp. for 56 replicas. I randomly chose some temp
> > > distribution and the exchange probabilities was 0.0. I know that we can
> > use
> > > the formula  Ti=T0*ek*i, but what is the value for i and K here ??
> > >
> > > --------
> > > BHARAT
> > > --
> > > gmx-users mailing list    gmx-users at gromacs.org
> > > http://lists.gromacs.org/mailman/listinfo/gmx-users
> > > * Please search the archive at
> > > http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> > > * Please don't post (un)subscribe requests to the list. Use the
> > > www interface or send it to gmx-users-request at gromacs.org.
> > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> > >
> > --
> > gmx-users mailing list    gmx-users at gromacs.org
> > http://lists.gromacs.org/mailman/listinfo/gmx-users
> > * Please search the archive at
> > http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> > * Please don't post (un)subscribe requests to the list. Use the
> > www interface or send it to gmx-users-request at gromacs.org.
> > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
>
>
>
> --
> --
> gmx-users mailing list    gmx-users at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> * Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> * Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>



More information about the gromacs.org_gmx-users mailing list