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