[gmx-users] Number of waters

[Anton Feenstra]

Xavier Periole wrote:
> 
> There is no utilities I know in gromacs package that allows
> you to do selections based on distances. For a analysis of
[...]

Well, g_hbonds comes close, but is somewhat specific to hydrogen bonds,
but it should be little work to extend it to find atoms within a certain
distance to two other groups of atoms (as in, water close to both your
protein monomers), and output the corresponding groups, as well as detailed
info on numbers of molecules, lifetimes, occupancies etc.


-- 
Groetjes,

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