[gmx-developers] CVS implementation of REMD
hessb at mpip-mainz.mpg.de
Wed May 25 10:58:30 CEST 2005
Anton Feenstra wrote:
> 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.
I don't agree.
With -multi all file options get a number appended, also the output options.
I think the current way is more consistent.
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