[gmx-users] About REMD specification in mdrun argument
nomadoro at gmail.com
Tue Dec 2 08:18:20 CET 2008
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
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> Yang Ye
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Department of Physics
Nanjing University, China
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