AMBER Archive (2006)

Subject: AMBER: Atom Exclusion

From: Nitin Bhardwaj (
Date: Tue Nov 07 2006 - 23:44:30 CST

Dear Amber community,

     I was wondering if there is a way to see specify somehow that certain
atoms should not directly interact at all (turn off all direct
interactions) with another set of atoms (these two sets belong to two
different molecules).

I tried reflecting this in the prmtop file by changing the ATOM_EXLCUSION
fields, but it did not work. Do atoms that are in the exclusion list of a
certain atom (atom *i*) not interact directly with atom *i* at all?

Thanks a lot in advance,
Best Rgds,

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