7 projects
biosim_extractor
Extract simulation metadata from MD output files
Longbow
Biomolecular simulation remote job submission tool.
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
Crossflow allows you to build and execute complex workflows that chain together command-line driven tools.
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
