Walker MD Lab Tutorials

Paramfit Quick Reference
By Robin M. Betz

What do you want to do?

GENERATE INPUT STRUCTURES

CREATE QUANTUM INPUT FILES

SET PARAMETERS TO FIT

DERIVE K

PERFORM A SINGLE MOLECULE FIT TO ENERGIES

DIAGNOSE A BAD FIT

CHANGE WEIGHTING OF DIFFERENT STRUCTURES

SETUP MULTIPLE MOLECULE FIT

TWEAK FITTING ALGORITHM PARAMETERS

GET THE PARAMFIT PAPER

CITE PARAMFIT