Pinned Repositories
4.1G-NuMA
AWC
awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
casp13_analysis
channel
chemprop
Message Passing Neural Networks for Molecule Property Prediction
D3R-2018-AutoDock-MMGBSA
binding affinity ranking using MM-GBSA and AutoDock score in D3R 2018
deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
demux
Perl script to demux gromacs trajectories, with a fix that allows long trajectories to be processed correctly
rid
rid
dongdawn's Repositories
dongdawn/rid
rid
dongdawn/AWC
dongdawn/4.1G-NuMA
dongdawn/awesome-cheminformatics
A curated list of Cheminformatics libraries and software.
dongdawn/casp13_analysis
dongdawn/channel
dongdawn/chemprop
Message Passing Neural Networks for Molecule Property Prediction
dongdawn/D3R-2018-AutoDock-MMGBSA
binding affinity ranking using MM-GBSA and AutoDock score in D3R 2018
dongdawn/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
dongdawn/demux
Perl script to demux gromacs trajectories, with a fix that allows long trajectories to be processed correctly
dongdawn/gmx_MMPBSA
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
dongdawn/jupter
dongdawn/MSM
dongdawn/msys
Tools for preparation and analysis of systems for molecular dynamics.
dongdawn/REMD
dongdawn/rid-kit
Reinforced dynamics
dongdawn/tools
dongdawn/Upside-MD
Coarse-grained molecular dynamics for protein physics