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From guest@emperor.harvard.edu Wed Jun 19 18:36 EDT 1996
From: Helmut Grubmueller 
Date: Wed, 19 Jun 1996 23:47:51 +0200
Message-Id: <199606192147.XAA13126@godot.imo.physik.uni-muenchen.de>
To: charmm-bbs@emperor.harvard.edu
Subject: CHM! SOLVATE 1.0 announcement
Sender: charmm-bbs-request@emperor.harvard.edu



______________________________________________________________________
                 T H E      C H A R M M      B B S 

Dear Colleagues:

Let me announce SOLVATE 1.0, a public domain program to construct an atomic
solvent environment model for a given atomic macromolecule model
(solute) for use in molecular dynamics simulations.

SOLVATE   (*) generates irregularly-shaped solvent volumes, adapted to a given
              solute's structure,
          (*) allows efficient computation of boundary forces as required in
              molecular dynamics simulations,
          (*) guarantees a minimal solute-boundary-distance,
          (*) allows to specify a minimum solvent surface curvature in order
              to avoid `flat' surface regions,
          (*) generates `disordered' (= fluid) water, not a grid of 
	      water molecules (= ice),
          (*) locally minimizes the positions of all water molecules,
          (*) optionally places salt ions (Na+/Cl-) obeying a Debye-Hueckel 
	      distribution,
          (*) optionally places (and marks) buried water molecules,
          (*) and is X-PLOR/CHARMm/EGO-compatible, i.e., input and output is in 
	      pdb-/psf-format.

If you want to know more about SOLVATE 1.0 (or the parallel MD code EGO), 
please look at

   http://www.imo.physik.uni-muenchen.de/~grubi 
   http://www.imo.physik.uni-muenchen.de/~grubi/solvate/docu.html  
   http://www.imo.physik.uni-muenchen.de/ego.html 

or get the distribution solvate_1.0.tar.Z via anonymous ftp
from ftp.imo.physik.uni-muenchen.de, directory pub/solvate_1.0/ .

I appreciate any comments!

Helmut Grubmueller

==============================================================================

  Dr. Helmut Grubmueller

Ludwig-Maximilians-Universitaet Muenchen
Institut fuer Medizinische Optik
Theoretische Biophysik                                  Tel.: +49/89/2394-4565
Theresienstr. 37                                        Fax.: +49/89/2394-4607
D-80333 Muenchen                  http://www.imo.physik.uni-muenchen.de/~grubi
Germany                       email: Helmut.Grubmueller@Physik.uni-muenchen.de
==============================================================================


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