[gmx-users] J-walking REMD
David van der Spoel
spoel at xray.bmc.uu.se
Mon Feb 1 08:50:36 CET 2010
On 2/1/10 6:01 AM, Mark Abraham wrote:
> On 27/01/10 19:00, David Parcej wrote:
>> Dear All
>> Some time ago there was a discussion concerning the problems of REMD for
>> large systems and the possibility of using the REST implementation of
>> the method.
>> Mark, you mentioned that you had coded an implementation Okur method
>> (JCTC, 2006, 2, 420). How did it work and can you make this available?
>> Any other thoughts on REMD for large systems are also appreciated.
> I still have my implementation, but didn't use it in anger. Reworking it
> for GROMACS 4 and using it is on my short-term to-do list.
Just out of curiosity what does this expression "didn't use it in anger"
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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