coarse-grained-molecular-dynamics topic

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

torchmd

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies

jewettaij

[TMLR 2023] Simulate time-integrated coarse-grained MD with multi-scale graph neural networks

kyonofx

Example to fit parameters and run CG simulations using TorchMD and Schnet

torchmd

Generate coarse-grained molecular dynamics models from atomistic trajectories.

jag1g13

The source of the votca-csg and xtp packages

votca

Tools to build coarse grained models and perform simulations with OpenMM

shirtsgroup

COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3

MikkelDA