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gusarovs

gusarovs

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read-gaussian-cube

Program used to read Gaussian cube file.

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ANI1_dataset

A data set of 20 million calculated off-equilibrium conformations for organic molecules

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moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

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OPLSAA-DB

Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Gromacs, NAMD, CHARMM, LAMMPS, TINKER, CNS/X-PLOR, Q, DESMOND, BOSS and MCPRO.

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oplsaa-moltemplate

propane united atom with oplsaa_moltemplate.py fix

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qetools

some tools for QE

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