[gmx-developers] CVS implementation of REMD

[Anton Feenstra]

Berk Hess wrote:
> The tpr files should be single processor (grompp -np 1).
> And you do not need to specify -s (or specify -s topol.tpr).
> Maybe we should clarify the second point in the help.

Perhaps it would be good to change the -s to a 'multi-file' option, like 
used for e.g. eneconv and trjcat. That may be more intuitive. Using '-s 
topol[0-9].tpr' or '-s topol[0-9][0-9].tpr' would still produce the 
current behaviour, but other constructions will be possible.

-- 
Groetjes,

Anton

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|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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