smutao Goto Github PK
Name: YT
Type: User
Company: UT
Location: TX
Blog: ytao.org
YT's Projects
-fork-alf
Adaptive landscape flattening scripts for MSLD
-fork-atm_benchmark
Input files for the protein-ligand benchmark performed with the Alchemical Transfer Method (ATM)
-fork-atom-full
OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
-fork-omm_remake_forces
remaking OpenMM forces with Custom*Forces
-fork-rdkit_blog
RDKit related blog posts, notebooks, and data.
-fork-rdkit_summary
rdkit总结与实践
cpp_tut
cpp tutorial files
lm-nn-doc
lmodea-nano
calculate chemical bond strength in solids, surfaces and molecules
pub_list
a test sphinx project
pyvibms
A PyMOL plugin for visualizing vibrations in molecules and solids
rag-if
RAG-IF (RNA Inverse Folding based on RNA-As-Graph Framework) code repository
three-arm-turnstile-assistant
PyMOL plugin to modify molecular structure via turnstile rotation
torchani2gaussian
scripts to interface TorchANI to Gaussian package
unimovib
a unified interface for molecular harmonic vibrational frequency calculations
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