[gmx-users] T-coupling different atoms in the same molecule?

Michael Shirts mrshirts at stanford.edu
Sat Feb 21 21:16:02 CET 2004

So, is it possible to put different sets of atoms in the same molecule in
different temperature coupling groups?  I can't really tell if this is
possible or not from the documentation.

Also, is it possible to put a distance restraint between two atoms on
different molecules?

Basically, I'm trying to link two molecules by a restraint -- I can either
make it one molecule, and try to temperature couple the two parts seperately
(I'm doing some non-physical things, so I'd like to temperture control both
groups), OR I can link the two molecules together by a restraint.


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