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Tools for ab initio calculations 0.0.1

License: Free ‎File size: N/A
‎Users Rating: 3.0/5 - ‎1 ‎votes

ABOUT Tools for ab initio calculations

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.

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