Supported Applications


  • Description

    a program to construct an atomic solvent environment model for a given atomic macromolecule model (solute) for use in molecular dynamics simulations.

  • Usage Notes

    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; generatesdisordered' (= 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.

  • Primary Citation*

    H. Heller, M. Schaefer, and K. Schulten. 1993. Molecular dynamics simulation of a bilayer of 200 lipids in the gel and in the liquid crystal phase. J Phys Chem. 97(31): 8343-8360.

    • *Full citation information available through

  • Keywords

    Computational Chemistry

  • Default Versions

    Linux 64:  1.0.1
    OS X INTEL:  1.0.1

  • Other Available Versions

      Linux 32:

  • Developers

    Helmut Grubmuller.