AMBER Archive (2003)

Subject: AMBER: frozen x unfrozen

From: Herbert Georg (hcgeorg_at_if.usp.br)
Date: Tue Oct 21 2003 - 14:04:44 CDT

I would like to perform a simulation with a system in which one molecule
has to be flexible and the other has to be frozen (at least the bonds
have to be frozen). Is this possible??
I was reading about the keyword NTR and the group section but it's not
clear to me if the restraints are about the absolute positions of the
specified atoms or if its about their bonds.
Can I apply SHAKE to the molecule I want to keep frozen only?

Thanks
Herbert

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