[gmx-users] how to calculate water residence time?

[Anton Feenstra]

Linda wrote:

> 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).


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
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|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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