Search Results - RepositoryStats

94

325

mit

34

The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io

amber openmm forcefield force-fields molecular-dynamics molecular-mechanics smirnoff-force-field nsf-grant-che-1738979 forcefield-parameterization open-force-field-consortium chemical-environment-perception

Created 2017-04-01

4,964 commits to main branch, last one 8 days ago

iodata theochem

48

135

lgpl-3.0

10

Python library for reading, writing, and converting computational chemistry file formats and generating input files.

json-schema data-parsing file-formats input-output file-converter file-conversion quantum-chemistry molecular-dynamics file-format-library molecular-mechanics molecular-simulation computational-biology computational-physics file-format-converter theoretical-chemistry computational-chemistry quantum-chemistry-packages quantum-chemistry-programs molecular-dynamics-simulation molecular-electronic-structure

Created 2017-08-13

1,569 commits to main branch, last one 6 months ago

tinker TinkerTools

63

135

other

26

Tinker: Software Tools for Molecular Design

force-fields molecular-dynamics molecular-modeling molecular-mechanics biomolecular-simulation

Created 2013-06-23

1,060 commits to release branch, last one a day ago

physical_validation shirtsgroup

20

56

mit

14

Physical validation of molecular simulations

python molecular-dynamics molecular-mechanics physical-validation molecular-simulation

Created 2017-05-08

459 commits to main branch, last one 6 months ago

tinker9 TinkerTools

28

50

other

8

Tinker9: Next Generation of Tinker with GPU Support

force-fields gpu-computing molecular-dynamics molecular-modeling molecular-mechanics biomolecular-simulation

Created 2019-05-13

1,958 commits to master branch, last one about a year ago