6 projects
CodeEntropy
CodeEntropy is a Python package for computing the configurational entropy of macromolecular systems using forces sampled from molecular dynamics (MD) simulations. It implements the multiscale cell correlation method to provide accurate and efficient entropy estimates, supporting a wide range of applications in molecular simulation and statistical mechanics.
crossflow
A Python workflows system
waterEntropy
Python package for calculating interfacial water entropy from molecular dynamics simulations.
aiida-gromacs
A plugin for using GROMACS with AiiDA for molecular dymanics simulations.
aiida-amber
AiiDA plugin that wraps amber molecular dynamics executables
Longbow
Biomolecular simulation remote job submission tool.
