Pinned Repositories
che155
CHE 155: Scientific Programming with Python
forcebalance
Systematic force field optimization.
FreeSolv
Experimental and calculated small molecule hydration free energies
gaff2xml
geomeTRIC
Geometry optimization code that includes the TRIC coordinate system
molssi-synthesis
GitHub repository for final tutorial of MolSSI workshop - synthesis of OpenMM, Python, and Git / GitHub
nanoreactor
Nanoreactor analysis codes (not yet released)
OpenMM-MD
Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations
leeping's Repositories
leeping/geomeTRIC
Geometry optimization code that includes the TRIC coordinate system
leeping/forcebalance
Systematic force field optimization.
leeping/OpenMM-MD
Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations
leeping/nanoreactor
Nanoreactor analysis codes (not yet released)
leeping/che155
CHE 155: Scientific Programming with Python
leeping/FreeSolv
Experimental and calculated small molecule hydration free energies
leeping/gaff2xml
leeping/molssi-synthesis
GitHub repository for final tutorial of MolSSI workshop - synthesis of OpenMM, Python, and Git / GitHub
leeping/openbabel
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
leeping/psi4
Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
leeping/ansi
leeping/conda-recipes
conda build recipes for the Omnia project
leeping/cookiecutter-cms
Python-centric Cookiecutter for Molecular Computational Chemistry Packages
leeping/crank
leeping/crank-legacy
leeping/deepbiologic
Deep Learning Tools for Design of Biologic Therapeutics
leeping/glycam-9acsia
GLYCAM-compatible simulation parameters for 9-O-acetyl and 9-N-acetyl sialic acid
leeping/hydrogen-orbitals
Jupyter notebook for visualizing hydrogen orbitals.
leeping/leeping.github.io
leeping/mdtraj
A modern, open library for the analysis of molecular dynamics trajectories
leeping/openforcefield.org
openforcefield.org Hugo website source
leeping/openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
leeping/openmm-webbuilder
JS/HTML5 webapp for setting up custom GPU-accelerated OpenMM molecular dynamics simulations.
leeping/OpenMMEnergyComparisons
Comparisons of energies and forces between OpenMM and other packages
leeping/ParmEd
Parameter/topology editor and molecular simulator
leeping/pdbfixer
PDBFixer fixes problems in PDB files
leeping/pyscf
Python module for quantum chemistry
leeping/qchem-utils
Utilities for working with Q-Chem
leeping/torsiondrive_examples
Examples for torsiondrive
leeping/water-validation
Scripts for validating properties of fixed-charge water models