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plbenchmarks
|
public |
Protein-ligand benchmark dataset for free energy calculations
|
2025-03-25 |
|
openff-recharge
|
public |
No Summary
|
2025-03-25 |
|
openff-evaluator
|
public |
No Summary
|
2025-03-25 |
|
openforcefields
|
public |
Force fields released by the Open Force Field Initiative
|
2025-03-25 |
|
propertyestimator
|
public |
No Summary
|
2025-03-25 |
|
cmiles
|
public |
No Summary
|
2025-03-25 |
|
fragmenter
|
public |
A toolkit to fragment molecules for QM torsion scans and find torsions that need driving.
|
2025-03-25 |
|
smirnoff99frosst
|
public |
The smirnoff99Frosst line of force fields
|
2025-03-25 |
|
cerberus
|
public |
Lightweight, extensible schema and data validation tool for Python dictionaries.
|
2025-03-25 |
|
ambertools
|
public |
AmberTools
|
2025-03-25 |
|
hdf5-1820
|
public |
HDF5 pinned at 1.8.20, for use with Modeller
|
2025-03-25 |
|
m2r
|
public |
No Summary
|
2025-03-25 |
|
perses
|
public |
Experiments with expanded ensemble simulation to explore chemical and mutational space
|
2025-03-25 |
|
cuda75
|
public |
No Summary
|
2025-03-25 |
|
cuda80
|
public |
No Summary
|
2025-03-25 |
|
cuda92
|
public |
No Summary
|
2025-03-25 |
|
cuda91
|
public |
No Summary
|
2025-03-25 |
|
cuda90
|
public |
No Summary
|
2025-03-25 |
|
skorch
|
public |
No Summary
|
2025-03-25 |
|
iapetus
|
public |
No Summary
|
2025-03-25 |
|
forcebalance
|
public |
Systematic force field optimization
|
2025-03-25 |
|
saltswap
|
public |
No Summary
|
2025-03-25 |
|
mdentropy
|
public |
Analyze correlated motions in MD trajectories with only a few lines of Python.
|
2025-03-25 |
|
openmmforcefields
|
public |
No Summary
|
2025-03-25 |
|
openmm-cuda75
|
public |
A high performance toolkit for molecular simulation.
|
2025-03-25 |
