WillGPoole

Enhanced Sampling and Free Energy Calculations @essex-lab

@essex-lab Southampton University

Pinned Repositories

.github
00
grand
A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.
Language:Python58 4 1517
grand-lig
Repo for the ligand version of grand
Language:Python20
grandlig-paper
Scripts for the upcoming Lig-GCNCMC paper
Language:Python00
openff-toolkit
The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation available at http://open-forcefield-toolkit.readthedocs.io
Language:Python313 37 89792
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Language:C++1.5k 83 2.8k523
COVID19_PDBs
COVID19 Studies
00
FreeSolv
Experimental and calculated small molecule hydration free energies
Language:Python00
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
Language:C++00
software-development
A primer on software development best practices for computational chemistry
0 0 00

WillGPoole's Repositories

WillGPoole/COVID19_PDBs
COVID19 Studies
00
WillGPoole/FreeSolv
Experimental and calculated small molecule hydration free energies
Language:Python00
WillGPoole/software-development
A primer on software development best practices for computational chemistry
0 0 00