Tools for ab initio calculations

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Description

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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Additional Project Details

Languages

English, Russian

Intended Audience

Science/Research

User Interface

Console/Terminal

Programming Language

C++

Registered

2006-04-17
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