Search Results for "ab initio" - Page 2
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Showing 28 open source projects for "ab initio"
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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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FFDev is a suite of utilities for the creation (and deployment) of custom force fields (interaction potentials) for atomistic simulation, derived wholly or in part from ab initio quantum chemistry calculations.
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[discontinued] A research tool for synthetic chemists - archival, presentation, molecular modelling, ab initio computation.
