Ben Cree's repositories
Protein-ligand-openmm-workflow
Workflow for an MD simulation of a protein-ligand complex in water with openmm
protein_ligand_analysis
A workflow for analysing MD simulations of protein-ligand complexes, using MDAanalysis, gromacs & plip
aisem23_project
Dashboard for collaborative project at SCS Spring School 2023
al_custom
multithreaded and custom scoring function support for active learning
fegrow_al
Integration of FEgrow into an active learning cycle, based on the ModAL library & google research's FEP paper
gal
Google active learning
ml
ml-textbook
ParmEd
Parameter/topology editor and molecular simulator
pytorch_chess
chess engine implemented in pytorch
rgroup_library_gen
Script that generates a library of Rgroups (with * atom) to be added using rgroups, tries to IUPAC name if it can, else the filename is just the smiles string
Thesis
Simulation Models for Thermotropic Bent-Core Liquid Crystals
wxguy.github.io
Personal Blog of WxGuy