[AMBER] Interaction - Constrain

From: Eliac Brown <eliacbrown.yahoo.com>
Date: Sat, 9 Jul 2011 04:19:33 -0700 (PDT)

My system is very simple, contains two molecules. I am studying the interaction between them using amber force field.
I was wondering if I applied ntr constrain on each molecule (0.5 kcal/mol), does it give an opportunity for the two molecules to be optimized (come closer to each other based on the vdw interaction), or the ntr option will freeze the two molecules at their position? If it is the latter case, so what keyword/trick can I use?
Thanks in advance, Eliac

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Received on Sat Jul 09 2011 - 04:30:03 PDT
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