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 Solvate |
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Solvate 1.0
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Helmut Grubmüller and Volker Groll
Support: DFG (SFB 143/C1 and 533/C1)
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,
- optionally places (and marks) buried water molecules,
- and is X-PLOR/CHARMm-compatible, i.e., input and output is in pdb-/psf-format.
SOLVATE was written by Helmut Grubmüller and Volker Groll in the
Theoretical Biophysics Group of Paul Tavan at the
Institute for Medical Optics, University of Munich.
Download SOLVATE
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