Pinned Repositories
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.
multigro
MultiGRO: Automated methods for GROMACS simulations.
theaterAATW
A twitter bot that posts scrapped text and links from theater websites and share through @theaterAATW Twitter account.
hozeren's Repositories
hozeren/multigro
MultiGRO: Automated methods for GROMACS simulations.
hozeren/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
hozeren/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.
hozeren/theaterAATW
A twitter bot that posts scrapped text and links from theater websites and share through @theaterAATW Twitter account.
hozeren/AIrsenal
Machine learning Fantasy Premier League team
hozeren/DeLinker
hozeren/DEVELOP
hozeren/eMolFrag
eMolFrag is a molecular fragmentation tool based on BRICS algorithm written in Python.
hozeren/GRO2LAM
Gromacs to Lammps simulation converter
hozeren/m2p
hozeren/maml
Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.
hozeren/NAMD-MAGNETIC-FIELD
implementation of Magnetic field in NAMD 2.12
hozeren/PyAutoFEP
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
hozeren/SyntaLinker
Automatic Fragment Linking with Deep Conditional Transformer Neural Networks
hozeren/torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch
hozeren/torchmd-net
Neural network potentials based on graph neural networks and equivariant transformers