Something based on distance alone (and not e.g. H-bonding network) could be done in a straightforward fashion in PyMOL:
select close_wats, (object1 and solvent) within 1 of (object2 and solvent)
hide everything, solvent
as nb_spheres, close_wats
This would give you only the waters in object 1, but you could expand this logic and include the object2 waters as well.
select close_wats, close_wats or ((object2 and solvent) within 1 of (object1 and solvent))
Hope that helps.
Cheers,
Jared
Hi everyone, does anyone know any strategy or program (besides pywater) to identify conserved waters in a protein?
Thanks,
Gerardo