tools for ab initio calculations

We have hosted the application tools for ab initio calculations in order to run this application in our online workstations with Wine or directly.

Quick description 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.

Audience: Science/Research.
User interface: Console/Terminal.
Programming Language: C++.
Categories: