[gmx-users] remd with different potential at different temperature

[Roland Schulz]

Hi,

this is currently not possible. Currently you can only do temperature or
Hamiltonian RepEx. As far as I know 4.6 will support both simultaneous. In
the mean time you might be able to accomplish your goal
by reformulating the Temp-RepEx as a Hamiltonian RepEx as is done in the
newer version of REST.

Roland

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>
>
>
>
>
>
>  Message: 1
> Date: Tue, 08 Nov 2011 17:55:49 +1100
> From: Mark Abraham <Mark.Abraham at anu.edu.au>
> Subject: Re: [gmx-users] remd with different potential at different
>        temperature
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Message-ID: <4EB8D275.2010407 at 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: 2008dubo at gmail.com <mailto:2008dubo at gmail.com>
> >
> >
> >
>



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