[gmx-users] J-walking REMD
Mark.Abraham at anu.edu.au
Mon Feb 1 09:07:41 CET 2010
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.
> Just out of curiosity what does this expression "didn't use it in anger"
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
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