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bac-docker

bac2

A tool for the automation of molecular simulations using multiple engines, focusing on binding affinity calculations

brd4-diverse-esmacs

Data from the paper "Application of ESMACS binding free energy protocols to diverse ligand datasets:Bromodomain-containing protein 4"

drtnn

Deep Residual Transformer Neural Network (DRTNN)

easyvvuq

Python 3 framework to facilitate verification, validation and uncertainty quantification (VVUQ) for a wide variety of simulations.

esmacs-input-creation-docs

Description of methods to create BAC compatible protein-ligand system descriptions for ESMACS simulations

fabmd

FabMD is a FabSim3 plugin for automated LAMMPS-based simulations.

fabneptune

FabNEPTUNE is a FabSim3 plugin for automated NEPTUNE (UKAEA’s fusion project)-based simulations

fabscema

FabSCEMa is a FabSim3 plugin for automated SCEMa-based simulations.

fabsim

Superseded by FabSim3.

hemelbdata_fistulainputs50um

HemeLB input data for 50um resolution arteriovenous fistula study

hemepure

HemeLB version with improved memory, compilation and scaling

hemepure-gpu

GPU version of HemeLB code (HemePure)

hemepure_selfcoupled

Self-coupled version of HemeLB

hemepure_tools

hemextract

Reads and analyses HemeLB .xtr output files

largescaleties

ldha-diverse-esmacs

Data from the paper "Application of ESMACS binding free energy protocols to diverse ligand datasets: lactate dehydogenase A"

longtimescalestudy

Data associated with the long timescale study.

ml-pb-covid-drug

nbed

Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.

parmed

Parameter/topology editor and molecular simulator

pinn-wm-lbm

quantumtools

Random useful quantum computing for chemistry things.

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.

uclrpn

uclrpn-web

The website of the UCL Research Programming Hub