Skip to content

Latest commit

 

History

History
13 lines (11 loc) · 649 Bytes

README.md

File metadata and controls

13 lines (11 loc) · 649 Bytes

This repository contains some scripts and a package related to running and analyzing Gaussian calculations (and possibly a little for Q-Chem). There is also some older code for looking at the convergence of metadynamics calculations run with PLUMED.

Two dependencies of gautools that might be harder to find and will likely not install automatically are:

There was previously a script to help setup parallel tempering calculations, but that was removed because a newer version is available in ParaTemp.