On 01/02/10 18:50, David van der Spoel wrote:
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.
Mark
Just out of curiosity what does this expression "didn't use it in anger"
mean?
Apologies, that was too idiomatic for this forum. It means I "didn't use
it in earnest", i.e. use it thoroughly and satisfy myself that the
implementation was working properly.
See OED entry 2a
http://dictionary.oed.com/cgi/entry/50008418?query_type=word&queryword=anger&first=1&max_to_show=10&sort_type=alpha&result_place=1&search_id=jUhb-KYDqdW-221&hilite=50008418
Mark
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