Pinned Repositories
afnmr
Tools to compute NMR chemical shifts for biomolecules
aimdfragmentation
A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).
Chapter13-tutorial
DNAcode
some codes to make the DNAcoding
ESOINN-DP
Ab initio MD package with enhanced self organized increment high dimensional neural network
mddatasetbuilder
A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
Molecule_Charge_Datasets_Collection
NNREAX
NN PES for reactions.
tongzhugroup.github.io
TRAJREAX
Trajectories of reactive MD simulations.
Tong Zhu Research Group's Repositories
tongzhugroup/mddatasetbuilder
A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
tongzhugroup/Chapter13-tutorial
tongzhugroup/aimdfragmentation
A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).
tongzhugroup/NNREAX
NN PES for reactions.
tongzhugroup/DNAcode
some codes to make the DNAcoding
tongzhugroup/tongzhugroup.github.io
tongzhugroup/ESOINN-DP
Ab initio MD package with enhanced self organized increment high dimensional neural network
tongzhugroup/Molecule_Charge_Datasets_Collection
tongzhugroup/symmetryfunction
A place for group members to submit their practice
tongzhugroup/TRAJREAX
Trajectories of reactive MD simulations.
tongzhugroup/afnmr
Tools to compute NMR chemical shifts for biomolecules
tongzhugroup/.github
tongzhugroup/3D-Generative-SBDD
💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
tongzhugroup/dna_comput_rawdata
This repository contains all raw data used in the development of DNA computers in our group.
tongzhugroup/RMG-Py
Python version of the amazing Reaction Mechanism Generator (RMG).