[gmx-users] g_hbond - which atoms?
feenstra at few.vu.nl
Tue Oct 5 11:41:08 CEST 2004
David van der Spoel wrote:
> On Tue, 2004-09-21 at 12:20, Samantha Kaye wrote:
>>How do I get g_hbond (or something else if I'm using the wrong program)
>>to tell me which atoms are forming each h-bond? Is that possible?
> Yes, you can print out an index file with flag -hbn
The order of the list in the index file, corresponds to the ordering in
the other output as well (e.g., the '-hbm' .xpm contact map). Actually,
the amount and complexity of (dynamic) data on H-bonds is staggering,
and if there are any suggestions on how to improve the output of g_hbond,
I'd be happy to here them!
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at few.vu.nl - www.few.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" (RHCP) |
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