5 results found Sort:

torchmd
torchmd torchmd
76
578
mit
16
End-To-End Molecular Dynamics (MD) Engine using PyTorch
pytorch neural-networks machine-learning pytorch-lightning molecular-dynamics coarse-grained-molecular-dynamics
Created 2020-02-12
329 commits to main branch, last one 2 months ago
jewettaij
moltemplate jewettaij
100
262
mit
14
A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
opls amber lammps lammps-data lammps-tool force-fields open-science molecule-editor molecule-builder molecular-dynamics lammps-script-creator coarse-grained-molecular-dynamics
Created 2016-12-01
990 commits to master branch, last one 11 days ago
kyonofx
mlcgmd kyonofx
9
68
mit
2
[TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks
coarse-graining molecular-dynamics graph-neural-networks coarse-grained-molecular-dynamics
Created 2022-06-29
10 commits to main branch, last one about a year ago
jag1g13
pycgtool jag1g13
12
60
gpl-3.0
10
Generate coarse-grained molecular dynamics models from atomistic trajectories.
python gromacs science molecular-dynamics computational-chemistry coarse-grained-molecular-dynamics
Created 2016-02-16
476 commits to main branch, last one 2 years ago
torchmd
torchmd-cg torchmd
10
42
mit
7
Example to fit parameters and run CG simulations using TorchMD and Schnet
pytorch protein-folding machine-learning coarse-grained-molecular-dynamics
Created 2020-09-23
61 commits to master branch, last one 3 years ago