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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