[gmx-developers] CVS implementation of REMD
feenstra at few.vu.nl
Wed May 25 17:16:02 CEST 2005
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
> 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.
* NOTE: New Phone & Fax numbers (below) *
| | |
| _ _ ___,| 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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