GBSA and surface crystal waters

From: Raik Grunberg <>
Date: Tue 10 Sep 2002 16:44:20 +0200 (CEST)

Hi all,

I'd like to keep all crystal waters of a protein in a GBSA simulation. A
lot of the waters are, of course, near or at the protein surface. No
problem with that, I guess (?), but what happens to the surface tension
term, in this case?

Will there be one surface calculated for the whole system including the
waters? Would that be o.k. (to me it still sounds reasonable) ?

Any comments appreciated!

Raik Grünberg | Bioinformatique Structurale
                        | Institut Pasteur
                        | 25-28 rue du docteur Roux | 75015 Paris
Tel: +33/ | France
Received on Tue Sep 10 2002 - 07:44:20 PDT
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