Watch MindSpore/mindscience

暂停

GVP

MindScience is scientific computing kits for various industries based on the converged MindSpore framework.

Watch Calchemist/MDtools

Some tools for processing simple tasks during utilizing MD, such as read output and trajectory files, calculating RMSD and performing reweighting.

Watch Calchemist/PolarizableMolCT

Package for fitting electrostatic interaction

Watch Calchemist/MLMMTools

Toolkits for ML/MM Simulation combined with SPONGE

Watch Calchemist/AM1Method

AM1 Validation based on Mindspore Framework

Watch Calchemist/MindSponge forked from Yesterday/MindSPONGE

MindSPONGE (MindSpore Simulation Package tOwards Next Generation molecular modelling)

Watch Calchemist/Cybertron forked from Yesterday/Cybertron

Cybertroncode for GNN-Based deep molecular model by MindSpore

Watch hanxvtheone/SITS version of SANDER in AMBER18

Modified version of SANDER in AMBER 18 for semi-empirical QM/MM (DFTB, PM3, PM6, etc) SITS simulation. Need to combine with a modified version of PLUMED2 plug-in.

Watch Calchemist/mindscience forked from MindSpore/mindscience

暂停

Watch gao_common/gao-common