Subject: CHARMM/Density from COM

From: Troy Wymore <[email-masked]>
Date: Wed, 21 Oct 1998 13:57:30 -0500 (CDT)

I would like to calculate the density of specific atoms from the
center-of-mass of a micelle along a trajectory.  The only way I know that
will work is to orient the mass of the micelle to the origin and analyze
the density from that point.  The trajectory is quite long and so
orienting all those frames may take a lot of time and then the water
molecules would be out of position (?) and I would like to analyze the
water density from the micelle COM too.

Is there an easier way to do this?

Any help would be much appreciated.

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Troy Wymore
Department of Chemistry
University of Missouri-Columbia
Columbia, MO 65211

e-mail: [email-masked]
http://www.missouri.edu/~chemtw/troy.html
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