Pinned Repositories
BAC2
A tool for the automation of molecular simulations using multiple engines, focusing on binding affinity calculations
EasyVVUQ
Python 3 framework to facilitate verification, validation and uncertainty quantification (VVUQ) for a wide variety of simulations.
FabSim
Superseded by FabSim3.
HemePure
HemeLB version with improved memory, compilation and scaling
HemePure-GPU
GPU version of HemeLB code (HemePure)
Nbed
Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.
SCEMa
HMM implementation featuring Deal.II (FE) and LAMMPS (MD)
symmer
An efficient Python-based framework for implementing qubit subspace methods, reducing the resource requirements for near-term quantum simulations.
TIES
Topology Superimposition based on joint graph traversal
TIES_MD
Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.