[gmx-users] About REMD specification in mdrun argument

[Lee Soin]

For some of the cases, all the .tpr files contain the same information
except the coupling temperature. Isn't it elegant to add one more option for
the specification of a list of temperatures for REMD simulation and
incorporate all the information into a unique .tpr file?

2008/12/2 Yang Ye <leafyoung at yahoo.com>

> each tpr contains only one temperature.
>
> On Tue, Dec 2, 2008 at 1:29 PM, Lee Soin <nomadoro at gmail.com> wrote:
> > Hi, everyone!
> > There's something that I'm not clear about REMD in gromacs. Since all the
> > inputs are unified into a unique .tpr file, why should the REMD options
> > -multi and -replex be sprcified as mdrun arguments instead of being
> > integrated into the same .tpr file?
> >
> > --
> > Sun Li
> > Department of Physics
> > Nanjing University, China
> >
> > _______________________________________________
> > gmx-users mailing list    gmx-users at gromacs.org
> > http://www.gromacs.org/mailman/listinfo/gmx-users
> > Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
> >
>
>
>
> --
> Regards,
> Yang Ye
>  _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/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/mailing_lists/users.php
>



-- 
Sun Li
Department of Physics
Nanjing University, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20081202/5b151138/attachment.html>