Tools for ab initio calculations v.0.0.1

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.

Soft for ab initio and MD simulating of water ...

 
  • Tools for ab initio calculations
  • 0.0.1
  • 08 Aug 12
  • qm-tools
  • N/A
  • Freeware
  • 246 Kb
  • 574
  • Free
 
 

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