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Tools for ab initio calculations 0.0.1

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Soft for ab initio and MD simulating of water system. Contains program for ICE: construct ice, specific monte-carlo simulation, proton rearrangement calculations; for PDB-water: calculate rotation energy profile, for Effective Fragment simulations.

VERSION HISTORY

  • Version rotator-0.0.1 posted on 2006-04-25
    Several fixes and updates
  • Version rotator-0.0.1 posted on 2006-04-25

Program Details

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