SMD: Group of atoms COM fixed?

From: Vani Krishna (
Date: Thu Sep 02 2004 - 20:58:44 CDT

Iam trying to pull a molecule
from inside of the protein into solution and when i do
this, the whole system moves, which is obvious as I
have not fixed the protein COM. Iam new to SMD and any
suggestions/references in this regard would be most

How do i make the COM of the protein fixed and only
pull the ligand out of it using SMD?

also is there a way to perform multiple SMD at the
time? i.e, pull group A in {x1,y1,z1} and group B in


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