[gmx-users] how to do remd with different tabulated potentials
Mark.Abraham at anu.edu.au
Tue Nov 8 15:07:46 CET 2011
On 8/11/2011 11:23 PM, ?? wrote:
> dear teacher,
> if i want to do remd with different tabulated potentials.
> how can i use the mdrun's -table (-table table.xvg -tableb table.xvg )?
> if it can also use like that,there is another question:
> and how can i rename the tables name ( table_CR1_CR1: i rename
> them table_CR1_CR10,table_CR1_CR11,table_CR1_CR12...,
> i test this is wrong!!!
Perhaps for this you need to use mdrun -multidir, which allows the files
for each REMD replica to live in its own directory. Now those directory
names are provided to -multidir, and the filenames within each directory
do not need to be patched with the replica ID.
> PHD, Bo Du
> Department of Polymer Science and Engineering,
> School of Chemical Engineering and technology,
> Tianjin University, Weijin Road 92, Nankai District 300072,
> Tianjin City P. R. China
> Tel/Fax: +86-22-27404303
> E-mail: 2008dubo at gmail.com <mailto:2008dubo at gmail.com>
> <mailto:2008dubo at gmail.com <mailto:2008dubo at gmail.com>>
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