This is an old revision of the document!
Operating systems: macOS, Linux, and Windows (NEW)
Contacts : Henrique Silva Fernandes Maria João Ramos Nuno Sousa Cerqueira
molUP is a VMD extension that provides a simple manner for loading and saving Gaussian files, and analyze related results. molUP provides a graphical interface for VMD where the users can load and save chemical structures in the Gaussian file formats. This extension includes a set of tools to set up any calculation supported by Gaussian, including ONIOM; analyze energies through interactive plots; animate vibrational frequencies; draw the vectors associated with those frequencies; modify bonds, angles, and dihedrals; and collect bibliographic information on the employed methods.
Main Features:
If you have any suggestion of new features, please contact us: henrique.fernandes@fc.up.pt
The software was migrated to GitHub. Please, visit https://github.com/portobiocomp/molUP to download molUP (Available for macOS, Linux, and Windows).