/WO_PMF

Workflow to calculate free energy of transfer for an alkane molecule between alkane and water phase.

Primary LanguageJupyter NotebookBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

WO_PMF

Workflow to calculate free energy of transfer for an alkane molecule between alkane and water phase.

Go from topo to init to em to eq_npt to npt to nvt to nvt_pull to pull_analysis to umbrella. Follow the commands.txt in each folder