[gmx-users] remd with different potential at different temperature
Mark.Abraham at anu.edu.au
Tue Nov 8 07:55:49 CET 2011
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.
> if not ,can you give me some suggestions to rewrite the gromacs codes.
> 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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