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: 2008d...@gmail.com <mailto:2008d...@gmail.com>
Message: 1
Date: Tue, 08 Nov 2011 17:55:49 +1100
From: Mark Abraham <mark.abra...@anu.edu.au>
Subject: Re: [gmx-users] remd with different potential at different
temperature
To: Discussion list for GROMACS users <gmx-users@gromacs.org>
Message-ID: <4eb8d275.2010...@anu.edu.au>
Content-Type: text/plain; charset="iso-8859-1"
On 8/11/2011 5:43 PM, ?? wrote:
> dear teacher,
> how can i do remd with different non-bond potential at different
> temperature ?
> easy to say ,can i use different *.top at diferent temperature.
Probably. Try a simple case and see. The REMD implementation checks only
certain critical quantities are constant over the generalized ensemble.
See the lines that begin "Multi-checking" in an REMD .log file. You can
probably even use different tabulated potentials for each replica.
Mark
>
> if not ,can you give me some suggestions to rewrite the gromacs codes.
> 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: 2008d...@gmail.com <mailto:2008d...@gmail.com>
>
>
>
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