Dear Amber users，
The ligand I am studying has a intramolecular hydrogen bond. If I do not apply any restraint, this hydrogen bond will be broken, and the donor and acceptor will form hydrogen bonds with the receptor. But in fact, this intramolecular hydrogen bond exists. So I think I should add some restraints to keep the distance between the donor and the acceptor, and also the angle. How can I apply the restraint? Should I modify the frcmod file?
Best regards,
Ye Mei
ymei.itcc.nju.edu.cn
Institute of Theoretical and Computational Chemistry
Key Laboratory of Mesoscopic Chemistry
School of Chemistry and Chemical Engineering
Nanjing University
Nanjing 210093
P.R.China
2006-04-04
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Apr 05 2006 - 06:07:07 PDT
