gusarovs

Pinned Repositories

ANI1_dataset
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Language:Python0 0 00
moltemplate
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
Language:Python0 0 00
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.
0 1 00
oplsaa-moltemplate
propane united atom with oplsaa_moltemplate.py fix
Language:Python0 0 00
qetools
some tools for QE
Language:Shell0 0 00
read-gaussian-cube
Program used to read Gaussian cube file.
Language:MATLAB10

gusarovs's Repositories

gusarovs/read-gaussian-cube
Program used to read Gaussian cube file.
Language:MATLAB10
gusarovs/ANI1_dataset
A data set of 20 million calculated off-equilibrium conformations for organic molecules
Language:Python0 0 00
gusarovs/moltemplate
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
Language:Python0 0 00
gusarovs/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.
0 1 00
gusarovs/oplsaa-moltemplate
propane united atom with oplsaa_moltemplate.py fix
Language:Python0 0 00
gusarovs/qetools
some tools for QE
Language:Shell0 0 00