fjclark Goto Github PK

.dotfiles

Personal dotfiles

a3fe

Automated Adaptive Absolute alchemical Free Energy calculator

abfe_analysis

A package for analysis ABFE calculations performed with SOMD.

ani_mmml_corrections

Scripts for carrying out mm->ml corrections with ANI

automated_abfe_analysis

Analysis of automated ABFE calculations run with EnsEquil.

biosimspace

Code and resources for the EPSRC BioSimSpace project.

biosimspace-openbiosim

An interoperable Python framework for biomolecular simulation.

biosimspace_tutorials_openbiosim

A tutorials suite for BioSimSpace.

biosimspacetutorials

bss_multiple_distance_restraints_example

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

bssccpbiosim2022

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

cluster_watcher

Script to monitor GPU failuers on the cluster

coding-retreat2022

Progress from the OpenMM-MACE hackathon

dg_bind_syn_param_unique

file_store

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

fjclark

My personal repository.

general_analysis_scripts

github_tutorial

Guthub tutorial workshop October 2021

github_tutorial-1

Github tutorial workshop October 2021

hydration_free_energy_minimisation

k2dg

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

k2dg_streamlit_app

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

maize-biosimspace

BioSimSpace nodes for Maize

maize-contrib

Contributed and additional nodes for maize

openmmtools

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

rbfe_code_anna

various scripts and code

red

Robust Equilibration Detection

relative-solvation-inputs

sire

Sire Molecular Simulations Framework

sire-openbiosim

Sire Molecular Simulations Framework