fjclark/maize-biosimspace

BioSimSpace nodes for Maize

Language: Python - Size: 1.9 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 0 - Forks: 0

fjclark/biosimspace-openbiosim Fork of OpenBioSim/biosimspace

An interoperable Python framework for biomolecular simulation.

Language: Python - Size: 34.4 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 0 - Forks: 0

fjclark/maize-contrib Fork of MolecularAI/maize-contrib

Contributed and additional nodes for maize

Size: 17.4 MB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 0 - Forks: 0

fjclark/.dotfiles

Personal dotfiles

Language: Shell - Size: 13.7 KB - Last synced: 2 months ago - Pushed: 2 months ago - Stars: 0 - Forks: 0

fjclark/somd2 Fork of OpenBioSim/somd2

SOMD2 molecular dynamics for free energy calculations

Language: Python - Size: 396 KB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 0 - Forks: 0

fjclark/sire-openbiosim Fork of OpenBioSim/sire

Sire Molecular Simulations Framework

Language: C++ - Size: 78.3 MB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 0 - Forks: 0

fjclark/cluster_watcher

Script to monitor GPU failuers on the cluster

Language: Python - Size: 11.7 KB - Last synced: 3 months ago - Pushed: 3 months ago - Stars: 0 - Forks: 0

fjclark/a3fe

Automated Adaptive Absolute alchemical Free Energy calculator

Language: Python - Size: 21.5 MB - Last synced: 4 months ago - Pushed: 4 months ago - Stars: 2 - Forks: 0

fjclark/squid

SQUeue Interactive Display

Language: Python - Size: 8.79 KB - Last synced: 4 months ago - Pushed: 4 months ago - Stars: 0 - Forks: 0

fjclark/red

Robust Equilibration Detection

Language: Python - Size: 431 KB - Last synced: 5 months ago - Pushed: 5 months ago - Stars: 2 - Forks: 0

fjclark/k2dg

A command line tool for converting between dissociation constants and free energies

Language: Python - Size: 17.6 KB - Last synced: 14 days ago - Pushed: 9 months ago - Stars: 1 - Forks: 0

fjclark/k2dg_streamlit_app

A streamlit app to interconvert free energies of binding and dissociation constants.

Language: Python - Size: 5.86 KB - Last synced: 9 months ago - Pushed: 9 months ago - Stars: 0 - Forks: 0

fjclark/bss_multiple_distance_restraints_example

Example scripts and inputs for running an ABFE calculation with multiple distance restraints through BioSimSpace

Language: Python - Size: 1.84 MB - Last synced: 7 months ago - Pushed: 7 months ago - Stars: 0 - Forks: 0

fjclark/file_store

Files which I need to be able to access via the internet.

Size: 2.5 MB - Last synced: 11 months ago - Pushed: 11 months ago - Stars: 0 - Forks: 0

fjclark/fjclark

My personal repository.

Size: 1.95 KB - Last synced: 11 months ago - Pushed: 11 months ago - Stars: 0 - Forks: 0

fjclark/abfe_analysis

A package for analysis ABFE calculations performed with SOMD.

Language: Python - Size: 164 KB - Last synced: about 1 year ago - Pushed: about 1 year ago - Stars: 0 - Forks: 1

fjclark/ani_mmml_corrections

Scripts for carrying out mm->ml corrections with ANI

Language: Jupyter Notebook - Size: 4.92 MB - Last synced: over 1 year ago - Pushed: over 1 year ago - Stars: 1 - Forks: 1

fjclark/rbfe_code_anna Fork of annamherz/code

various scripts and code

Language: Jupyter Notebook - Size: 2.7 MB - Last synced: over 1 year ago - Pushed: over 1 year ago - Stars: 0 - Forks: 0

fjclark/openmmtools Fork of dominicrufa/openmmtools

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

Language: Python - Size: 29.3 MB - Last synced: over 1 year ago - Pushed: over 1 year ago - Stars: 0 - Forks: 0

fjclark/BioSimSpaceTutorials Fork of michellab/BioSimSpaceTutorials

Language: Jupyter Notebook - Size: 517 MB - Last synced: over 1 year ago - Pushed: over 1 year ago - Stars: 0 - Forks: 0

fjclark/coding-retreat2022 Fork of cole-group/coding-retreat2022

Progress from the OpenMM-MACE hackathon

Language: Python - Size: 2.25 MB - Last synced: over 1 year ago - Pushed: over 1 year ago - Stars: 0 - Forks: 0

fjclark/bssccpbiosim2022 Fork of michellab/bssccpbiosim2022

Material for the BioSimSpace workshop at the upcoming 2022 CCPBioSim Training Week

Language: Jupyter Notebook - Size: 2.28 GB - Last synced: over 1 year ago - Pushed: over 1 year ago - Stars: 0 - Forks: 0

fjclark/SireUnitTests Fork of michellab/SireUnitTests

Language: Python - Size: 81.6 MB - Last synced: over 1 year ago - Pushed: over 1 year ago - Stars: 0 - Forks: 0

fjclark/somd_abfe_example

Example inputs for an ABFE calculation in SOMD using Boresch restraints

Language: Jupyter Notebook - Size: 5.94 MB - Last synced: over 1 year ago - Pushed: over 1 year ago - Stars: 0 - Forks: 0

fjclark/BioSimSpace Fork of Exscientia/BioSimSpace

Code and resources for the EPSRC BioSimSpace project.

Language: Python - Size: 33.6 MB - Last synced: over 1 year ago - Pushed: over 1 year ago - Stars: 0 - Forks: 1

fjclark/general_analysis_scripts

Language: Jupyter Notebook - Size: 536 KB - Last synced: over 1 year ago - Pushed: almost 2 years ago - Stars: 0 - Forks: 0

fjclark/Sire Fork of michellab/Sire

Sire Molecular Simulations Framework

Language: C++ - Size: 179 MB - Last synced: over 1 year ago - Pushed: over 1 year ago - Stars: 0 - Forks: 0

fjclark/dg_bind_syn_param_unique

Language: Jupyter Notebook - Size: 3.64 MB - Last synced: over 1 year ago - Pushed: over 2 years ago - Stars: 0 - Forks: 0

fjclark/hydration_free_energy_minimisation

Language: Jupyter Notebook - Size: 48.8 KB - Last synced: over 1 year ago - Pushed: over 2 years ago - Stars: 0 - Forks: 0

fjclark/relative-solvation-inputs Fork of halx/relative-solvation-inputs

Size: 179 MB - Last synced: over 1 year ago - Pushed: over 2 years ago - Stars: 0 - Forks: 0

fjclark/somd_unfolding_issue

Files required to reproduce SOMD unfolding issue

Language: Jupyter Notebook - Size: 48.6 MB - Last synced: over 1 year ago - Pushed: over 2 years ago - Stars: 0 - Forks: 0

fjclark/github_tutorial-1 Fork of RobertArbon/github_tutorial

Github tutorial workshop October 2021

Size: 11.7 KB - Last synced: over 1 year ago - Pushed: over 2 years ago - Stars: 0 - Forks: 0

fjclark/github_tutorial

Guthub tutorial workshop October 2021

Size: 1.95 KB - Last synced: over 1 year ago - Pushed: over 2 years ago - Stars: 0 - Forks: 0