AMBER Archive (2004)

Subject: AMBER: reorientation in R.E.D

From: Mikyung Seo (seo_at_ualberta.ca)
Date: Wed May 05 2004 - 11:38:01 CDT

Hello Amber users,
Thanks for your last responses.

I understand that molecular reorientation affects MEP and the RESP charges.

There are 6 different orientations for N-Methyl-Acetamide example in
R.E.D(1.0) tutorial.
How can I get this reorientation information (6 different number sets)?
How can I know which molecule needs reorientation or not?

Thanks.
Mikyung

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