Macromodel

From NMR Wiki

Macromodel is a molecular modeling software that has routines to calculate some NMR parameters, for example: vicinal couplings using Karplus equations

on-line primer

advanced technical manual

Force field development papers

1. McDonald, DQ and Still, WC. Application of Free Energy Perturbation Calculations to the Enantioselective Binding of Peptides to C3-Symmetric Synthetic Receptors. J Am Chem Soc 118(8):2073--2077, 1996. BibTeX [mcdon96]