[gmx-users] Re:J-walking REMD
parcej at biochem.uni-frankfurt.de
Mon Feb 1 09:58:34 CET 2010
gmx-users-request at gromacs.org wrote:
Thanks for the info Mark.
>> 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.
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