AMBER Archive (2004)

Subject: Re: AMBER: fix two groups

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Sun Mar 28 2004 - 23:35:00 CST

> I only want to fix every atoms in these two groups (i.e. the relative =
> atoms position no change within these two group),

You can freeze the groups completely with the belly option,
the atoms will not move at all, which isn't ideal in a
constant pressure simulation by the way (since everything
else in the box scales as the box size changes). If you
want to have the groups frozen internally but moving relative
to the rest of the system the most you can do is add a bunch
of torsion/angle/bond restraints which won't keep a rigid
structure within the groups but may suffice.

Bill
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