Tools for ab initio calculations download

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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License

GNU Library or Lesser General Public License version 2.0 (LGPLv2)

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Additional Project Details

Languages

English, Russian

Intended Audience

Science/Research

User Interface

Console/Terminal

Programming Language

C++

Related Categories

C++ Chemistry Software

Registered

2006-04-17

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