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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

linkPfeil Zipped tar-File [1,28 MB]


linkPfeil Installation linkPfeil References
linkPfeil Purpose linkPfeil Distance Computation in MD Simulations
linkPfeil How SOLVATE works linkPfeil General License Agreement and Lack of Warranty
linkPfeil Command line options and parameters linkPfeil Department Wiki page about SOLVATE
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