Centre for Computational Science (UCL)

London

Pinned Repositories

BAC2
A tool for the automation of molecular simulations using multiple engines, focusing on binding affinity calculations
Language:Python4 7 761
EasyVVUQ
Python 3 framework to facilitate verification, validation and uncertainty quantification (VVUQ) for a wide variety of simulations.
Language:Jupyter Notebook97 15 19429
FabSim
Superseded by FabSim3.
Language:Python14 17 05
HemePure
HemeLB version with improved memory, compilation and scaling
Language:C++10 14 310
HemePure-GPU
GPU version of HemeLB code (HemePure)
Language:C++6 3 610
Nbed
Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.
Language:Python10 1 842
PINN-WM-LBM
Language:Jupyter Notebook8 10 02
SCEMa
HMM implementation featuring Deal.II (FE) and LAMMPS (MD)
Language:C++19 3 57
TIES
Topology Superimposition based on joint graph traversal
Language:Python9 6 2771
TIES_MD
Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
Language:Python33 12 66

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.
Language:Jupyter Notebook97 15 19429
UCL-CCS/TIES_MD
Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.
Language:Python33 12 66
UCL-CCS/SCEMa
HMM implementation featuring Deal.II (FE) and LAMMPS (MD)
Language:C++19 3 57
UCL-CCS/FabSim
Superseded by FabSim3.
Language:Python14 17 05
UCL-CCS/HemePure
HemeLB version with improved memory, compilation and scaling
Language:C++10 14 310
UCL-CCS/Nbed
Python package to reduce the qubit requirements of quantum simulation by embedding into DFT.
Language:Python10 1 842
UCL-CCS/TIES
Topology Superimposition based on joint graph traversal
Language:Python9 6 2771
UCL-CCS/PINN-WM-LBM
Language:Jupyter Notebook8 10 02
UCL-CCS/HemePure-GPU
GPU version of HemeLB code (HemePure)
Language:C++6 3 610
UCL-CCS/BAC2
A tool for the automation of molecular simulations using multiple engines, focusing on binding affinity calculations
Language:Python4 7 761
UCL-CCS/ferrmion
Rusty Fermion-Qubit Encoding
Language:Python40
UCL-CCS/FabNEPTUNE
FabNEPTUNE is a FabSim3 plugin for automated NEPTUNE (UKAEA’s fusion project)-based simulations
Language:C++2 11 24
UCL-CCS/LargeScaleTIES
2 10 02
UCL-CCS/QuantumTools
Random useful quantum computing for chemistry things.
Language:Python2 9 10
UCL-CCS/TN4QA
Language:Python2
UCL-CCS/bac-docker
1 12 00
UCL-CCS/FabMD
FabMD is a FabSim3 plugin for automated LAMMPS-based simulations.
Language:Python1 10 71
UCL-CCS/FabSCEMa
FabSCEMa is a FabSim3 plugin for automated SCEMa-based simulations.
Language:Python1 11 01
UCL-CCS/hemeXtract
Reads and analyses HemeLB .xtr output files
Language:C++1 10 04
UCL-CCS/LongTimescaleStudy
Data associated with the long timescale study.
0 11 00
UCL-CCS/ML-PB-Covid-drug
0 11 10
UCL-CCS/UQ_NAMD
High-dimension parameters sensitivity analysis of binding affinity simulations with NAMD using EasyVVUQ and EasyPJ
Language:Jupyter Notebook0 13 10
UCL-CCS/DRTNN
Deep Residual Transformer Neural Network (DRTNN)
Language:Python12 01
UCL-CCS/HemeLBData_FistulaInputs50um
HemeLB input data for 50um resolution arteriovenous fistula study
12 0
UCL-CCS/HemePure_SelfCoupled
Self-coupled version of HemeLB
Language:C++9 02
UCL-CCS/HemePure_tools
Language:C++1 0
UCL-CCS/kinetic_NMI
UCL-CCS/ldha-diverse-esmacs
Data from the paper "Application of ESMACS binding free energy protocols to diverse ligand datasets: lactate dehydogenase A"
Language:Python3 0
UCL-CCS/PEQAD
Language:Python1
UCL-CCS/TIES_PM_RNAP_RIF
Language:Shell