[gmx-developers] CVS implementation of REMD

[Anton Feenstra]

Berk Hess wrote:
> 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.

Yes - as output is concerned. Input is slightly non-intuitive.
My 'multi-file' option would indeed pose the problem of correlating 
input and output files.

-- 
Groetjes,

Anton

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  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 59 87608 - Fax: +31 20 59 87610           |
|             | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/         |
|             | "If You See Me Getting High, Knock Me Down" (RHCP)    |
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