AMBER Archive (2008)

Subject: AMBER: running minimisation on cis-azobenzene

From: Chih-Ying Lin (chihying_at_usc.edu)
Date: Mon Mar 31 2008 - 14:45:20 CDT

 Hi
 I recently running minimisation on cis-azobenzene and the cis
 became trans-azobenzene.
The energy barrier between cis and trans is 160 kJ/mol so the cis
 should not become trans after minimisation.
 
 The cis-azobenzene is dealt with the Antechamer.
 Can Amber-Antechamber create correct Force Field Parameters for
cis-azobenzene?
 Lin

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu