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airsenal

Machine learning Fantasy Premier League team

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

delinker

develop

emolfrag

eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.

gro2lam

Gromacs to Lammps simulation converter

gromacs_py

Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a pdb file, create the simulation system (box, add water and ions) and run minimisation, equilibration and production run.

m2p

maml

Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.

multigro

MultiGRO: Automated methods for GROMACS simulations.

namd-magnetic-field

implementation of Magnetic field in NAMD 2.12

pyautofep

PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods

syntalinker

Automatic Fragment Linking with Deep Conditional Transformer Neural Networks

theateraatw

A twitter bot that posts scrapped text and links from theater websites and share through @theaterAATW Twitter account.

torchmd

End-To-End Molecular Dynamics (MD) Engine using PyTorch

torchmd-net

Neural network potentials based on graph neural networks and equivariant transformers