[gmx-users] how to do remd with different tabulated potentials

Roland Schulz roland at utk.edu
Thu Nov 10 03:12:03 CET 2011


for Hamiltonian RepEx you need to formulate the different states as a
function of lambda. Look at the free energy documentation to see how to
describe different tables for different lambdas.


2011/11/8 杜波 <2008dubo at gmail.com>

>  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!!!
>  )
>  thanks!!!!
>  regards,
> 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>

ORNL/UT Center for Molecular Biophysics cmb.ornl.gov
865-241-1537, ORNL PO BOX 2008 MS6309
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