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Packmol - Initial configurations for molecular dynamics simulations
PoreBlazer (v4.0) source code, examples, and geometric properties of porous materials calculated for the subset of 12,000 structures from the CSD MOF.
Cassandra is a Monte Carlo package to conduct atomistic simulations.
The Surface Assessment via Grid Evaluation (SuAVE) software was developed to account for the effect of curvature in the calculations of structural properties of chemical interfaces regardless of ch…