Yes this is the EXACT plan. I.e. Do things right from the beginning so we should be good and adding additional hamiltonians and multiple dimensions should not be hard. Coupling to the GPU code is also available.
All the best
Ross
On Apr 7, 2011, at 6:35, David A Case <case.biomaps.rutgers.edu> wrote:
> On Wed, Apr 06, 2011, git repository hosting wrote:
>>
>> commit e6a48cd21926796aea3947f970b914530cad1b21
>> Author: Jason Swails <jason.swails.gmail.com>
>> Date: Wed Apr 6 17:44:38 2011 -0700
>>
>> Add a multi-sander like feature to pmemd (multipmemd)...
>> Currently only T-REMD is implemented,
>> but H-REMD and multi-D-REMD are upcoming.
>
> This sounds great! But I'm hoping that all these variants of REMD are in a
> single place, with an eye towards a "general" REMD capability, that would
> allow the user (perhaps only by modifying the code) to specify which exchanges
> should be tried, and what criterion should be used for acceptance. We want to
> facilitate exploration of new ideas, and not just hard-wire a series of
> "xxx-REMD" options.
>
> ...dac
>
>
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Received on Thu Apr 07 2011 - 07:30:02 PDT
