 
 

 Overview
 SOLVATE is a 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 ( ) obeying 
a Debye-Hückel distribution, ) obeying 
a Debye-Hückel distribution,
-  optionally places (and marks) buried water molecules,
-  and is X-PLOR/CHARMm-compatible, i.e., input and output is in pdb-/psf-format.
 
Helmut Grubmueller 
Wed Jun 19 19:00:00 MET DST 1996