AMBER Archive (2002)

Subject: GBSA and surface crystal waters

From: Raik Grunberg (raik_at_pasteur.fr)
Date: Tue Sep 10 2002 - 09:44:20 CDT

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!
Regards
Raik

=====================================================
Raik Grünberg | Bioinformatique Structurale
                        | Institut Pasteur
                        | 25-28 rue du docteur Roux
raik_at_pasteur.fr | 75015 Paris
Tel: +33/1.45.68.87.37 | France
-----------------------------------------------------
        http://www.raiks.de/contact.html
=====================================================