A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
LGPL-3.0 License
The code for OpenmmLab challenge.
OpenMMLab 3D Human Parametric Model Toolbox and Benchmark
Automated generation of LAMMPS data and input files for polymer neural network molecular dynamics...
A deep learning package for many-body potential energy representation and molecular dynamics
Python code for generating Boresch restraints from MD simulations
Implementation of DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking
an automatic reaction network generator for reactive molecular dynamics simulation
Codes for "Property-Aware Relation Networks for Few-shot Molecular Property Prediction (NeurIPS 2...
Learning Protein-Ligand Affinity with Atomic Environment Vectors