Pinned Repositories
BioSimSpace
Code and resources for the EPSRC BioSimSpace project.
alchemlyb
the simple alchemistry library
alchemtest
the simple alchemistry test set
ASE_ANI
ANI-1 neural net potential with python interface (ASE)
blues
Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
outreachproject
2018 Outreach Project
TMCS-2018-freshStart
biosimspace
An interoperable Python framework for biomolecular simulation.
openmm
OpenMM is a toolkit for molecular simulation using high performance GPU code.
msuruzhon's Repositories
msuruzhon/alchemlyb
the simple alchemistry library
msuruzhon/alchemtest
the simple alchemistry test set
msuruzhon/ASE_ANI
ANI-1 neural net potential with python interface (ASE)
msuruzhon/blues
Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
msuruzhon/openmmtools
A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
msuruzhon/outreachproject
2018 Outreach Project
msuruzhon/TMCS-2018-freshStart