AMBER Archive (2007)

Subject: AMBER: Rotations about center of mass of an isolated system

From: Jennie Thomas (jenniet_at_uci.edu)
Date: Thu May 10 2007 - 20:08:06 CDT

Hi Amber users,

I'm running an isolated small water cluster using Amber 8 (NVE
ensemble). The cluster is rotating about the center of mass during
the simulation run. I've tried to play with NSCM to remove both
rotations and translations from the dynamics. But, there is still a
collective rotational motion even setting NSCM=1. Any ideas why the
collective rotations aren't being removed from the dynamics?

With thanks,
Jennie Thomas
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