[gmx-users] how to calculate water residence time?
feenstra at chem.vu.nl
Mon Jul 26 17:48:35 CEST 2004
> Hi, all,
> Does gromacs analysis tool can calculate the water residence time around a group like negative charged group or hydrophobic group? If so, which one?
g_hbond can at least calculate hydrogen bonds formed. I don't know if it
can do autocorrelations to estimate residence time, but you may be able
to do that yourself (e.g., using xmgrace).
| | |
| _ _ ___,| 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 chem.vu.nl - www.chem.vu.nl/~feenstra/ |
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