Tuesday, 25 October 2011

How to make a geometric and energetic statistics for 20 NMR structures calculated by CNS program?


Hi, all

 I don't know how to make a geometric and energetic statistics for 20 NMR solution structures calculated by CNS program.

 

How to calculate r.m.s. deviations from idealized geometry; and how to calculate bond, angle, improper, vdw, NOE, cdih, and total energy?

 

The pdb output files by CNS seems not contain these informations. Should I use another software? 

 

Thanks.


Huayue Li, Ph. D

College of Pharmacy
Pusan National University
Geumjeong-gu, Jangjeon-dong
Busan 609-735, Korea


No comments:

Post a Comment