AMBER: running minimisation on cis-azobenzene

From: Chih-Ying Lin <>
Date: Mon, 31 Mar 2008 12:45:20 -0700

 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

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Received on Fri Apr 18 2008 - 21:15:39 PDT
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