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Superseded by FabSim3.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.
Centre for Computational Science (UCL)'s Repositories
UCL-CCS/EasyVVUQ
Python 3 framework to facilitate verification, validation and uncertainty quantification (VVUQ) for a wide variety of simulations.
UCL-CCS/symmer
An efficient Python-based framework for implementing qubit subspace methods, reducing the resource requirements for near-term quantum simulations.
UCL-CCS/TIES_MD
Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
UCL-CCS/FabSim
Superseded by FabSim3.
UCL-CCS/SCEMa
HMM implementation featuring Deal.II (FE) and LAMMPS (MD)
UCL-CCS/HemePure
HemeLB version with improved memory, compilation and scaling
UCL-CCS/Nbed
Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.
UCL-CCS/HemePure-GPU
GPU version of HemeLB code (HemePure)
UCL-CCS/TIES
Topology Superimposition based on joint graph traversal
UCL-CCS/BAC2
A tool for the automation of molecular simulations using multiple engines, focusing on binding affinity calculations
UCL-CCS/FabNEPTUNE
FabNEPTUNE is a FabSim3 plugin for automated NEPTUNE (UKAEA’s fusion project)-based simulations
UCL-CCS/QuantumTools
Random useful quantum computing for chemistry things.
UCL-CCS/bac-docker
UCL-CCS/FabMD
FabMD is a FabSim3 plugin for automated LAMMPS-based simulations.
UCL-CCS/FabSCEMa
FabSCEMa is a FabSim3 plugin for automated SCEMa-based simulations.
UCL-CCS/hemeXtract
Reads and analyses HemeLB .xtr output files
UCL-CCS/LargeScaleTIES
UCL-CCS/PINN-WM-LBM
UCL-CCS/UQ_NAMD
High-dimension parameters sensitivity analysis of binding affinity simulations with NAMD using EasyVVUQ and EasyPJ
UCL-CCS/brd4-diverse-esmacs
Data from the paper "Application of ESMACS binding free energy protocols to diverse ligand datasets:Bromodomain-containing protein 4"
UCL-CCS/DRTNN
Deep Residual Transformer Neural Network (DRTNN)
UCL-CCS/esmacs-input-creation-docs
Description of methods to create BAC compatible protein-ligand system descriptions for ESMACS simulations
UCL-CCS/HemeLBData_FistulaInputs50um
HemeLB input data for 50um resolution arteriovenous fistula study
UCL-CCS/HemePure_SelfCoupled
Self-coupled version of HemeLB
UCL-CCS/HemePure_tools
UCL-CCS/ldha-diverse-esmacs
Data from the paper "Application of ESMACS binding free energy protocols to diverse ligand datasets: lactate dehydogenase A"
UCL-CCS/LongTimescaleStudy
Data associated with the long timescale study.
UCL-CCS/ML-PB-Covid-drug
UCL-CCS/ParmEd
Parameter/topology editor and molecular simulator
UCL-CCS/uclrpn-web
The website of the UCL Research Programming Hub