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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, and guarantees a minimal solute-boundary-distance, It also guarantees a minimal solute-boundary-distance, generates `disordered' (= fluid) water, not a grid of water molecules (= ice), and locally minimizes the positions of all water molecules.

Current Version:   1.0

License Type:   Free with no warranty

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Source Code Availability:   Yes

Available Binary Packages:

  • Debian Package:   No
  • RedHat RPM Package:   No
  • Other Packages:   No

Targeted Platforms:

UNIX, comes with ANSI C source code

Software/Hardware Requirements:

ANSI C compiler

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