OPTIM

A program for optimizing geometries and calculating reaction pathways. The OPTIM homepage is located here.

Info

• The effect of calculating less than the maximum number of eigenvalues using ENDHESS n

Tutorials

These tutorials are under development. Please correct any mistakes you find and, of course, feel free to add more!

• Adding a model to OPTIM
• OPTIM output files
• Minimizing a structure using OPTIM and AMBER9
• Minimizing a structure using OPTIM and CHARMM
• Creating movies (.mpg) of paths using OPTIM
• Performing a normal mode analysis of a biomolecule using OPTIM (AMBER and CHARMM)
• Debugging odd transition states in OPTIM
• Connecting two minima with a pathway - step by step
• Instanton tunneling and classical rate calculations with OPTIM