Automatically prepare structures from the PDB for molecular dynamics simulation

A GROMACS plugin for AiiDA

An Amber plugin for AiiDA

A template repository for Python projects within the CCPBioSim organisation

A developer facing web resource with various information and dashboards for the core ccpbiosim dev team

This repository contains the original SIST codes created by Zhabinskaya, D., Madden, S., & Benham, C. J. (2015), along with newly added features that utilise the original functions to compute addit…

Python package for calculating interfacial water entropy from molecular dynamics simulations

Python package for calculating configurational entropy from molecular dynamics simulations using the multiscale cell correlation method.

Image-processing software for cryo-electron microscopy