Dear all,
I obtained 20 peptide models (with lowest energy) calculated by CNS program.
Now I want to make a table for structure statistics, but I don't know how to
calculate Ebond Eangle Eimproper Evdw ENOE Ecdih Etotal , r.m.s. deviation from
experimental constraints, and r.m.s. deviations from idealized geometry.
Where can I get these information? Just from the peptide pdb file output by
CNS, or using another software? And what is idealized geometry?
Thanks!
Huayue Li, Ph. D
College of Pharmacy
Pusan National University
Geumjeong-gu, Jangjeon-dong
Busan 609-735, Korea
Tel: +82-51-510-2185
