Solvate
SOLVATE is a program to construct an atomic solvent environment model for a given atomic macromolecule model (solute) for use in molecular dynamics simulations.
Funding: DFG (SFB 143/C1 and 533/C1)
Example of a solvation shell created by SOLVATE.
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.