All Published Workflows
5 workflows that have been reviewed and published
Snakemake workflow for orchestration of the LEGEND simulation chain
End-to-end Snakemake workflow to run Monte Carlo simulations of signal and background
signatures in the LEGEND experiment and...
CWL Protein MD Setup tutorial
Based on the official GROMACS tutorial .
This tutorial aims to illustrate the process of setting up a simulation system c...
CWL Amber Protein MD Setup tutorial
Based on the official GROMACS tutorial .
This tutorial aims to illustrate the process of setting up a simulation system c...
GROMACS MMGBSA free energy calculation
Perform an ensemble of MD simulations of a user-specified size using GROMACS,
and calculate MMGBSA free energies using AmberT...
protein ligand complex parameterization
Parameterizes an input protein (PDB) and ligand (SDF) file prior to molecular
dynamics simulation with GROMACS.
This is a sim...