[gmx-developers] multiple file option
Anton Feenstra
feenstra at chem.vu.nl
Tue Mar 26 11:50:22 CET 2002
David van der Spoel wrote:
>
> On Tue, 26 Mar 2002, Anton Feenstra wrote:
>
> ># g_confrms -f2 2.gro -n2 2.ndx -f 1.gro -n 1.gro
> >or, alternatively:
> ># g_confrms -f 1.gro 2.gro -n 1.ndx 2.ndx
> >which would then be equivalent. But, in principle I would think
> >that only the second option should be good enough.
>
> Let's keep it simple but clear. In this case g_confrms should just print
> clearly:
> Using 1.gro with 1.ndx as the reference structure
> Using 2.gro with 2.ndx to be fitted on the reference structure.
Which implies that you think changing to the multiple file options
is a good idea. I'll do that probably somewhere this week.
It's a nice cleaning action, there are 8 programs that have one
or several '-f1/2' like options...
Any news on cvs.gromacs.org? I still can't get to it...
--
Groetjes,
Anton
________ ___________________________________________________________
| | Anton Feenstra |
| . | Dept. of Pharmacochemistry - Free University Amsterdam |
| |---- | De Boelelaan 1083 - 1081 HV Amsterdam - The Netherlands |
| |---- | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| ' __ | Feenstra at chem.vu.nl - http://www.chem.vu.nl/afdelingen/FAR|
| / \ |-----------------------------------------------------------|
| ( ) | Dept. of Biophysical Chemistry - University of Groningen |
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| / \ | K.A.Feenstra at chem.rug.nl - http://md.chem.rug.nl/~anton |
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