SBGridTV

Supported Applications

Solvate

  • Description

    • 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; 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.
  • References

    For a list of references, go to: http://www.mpibpc.mpg.de/home/grubmueller/downloads/solvate/References/index.html

  • Categories

    Computational Chemistry

  • SBGrid Support


    Linux 32 1.0.1
    Linux 64 1.0.1
    OS X INTEL 1.0.1

  • Developers

    Helmut Grubmuller.