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. 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

Home Site: http://www.mpibpc.gwdg.de/abteilungen/071/solvate/docu.html 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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