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)
SOLVATE
Example of a solvation shell created by 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.
If you use SOLVATE, please inlcude the link to this website https://www.mpinat.mpg.de/grubmueller/solvate as reference.