AMBER Archive (2004)

Subject: Re: AMBER: center of mass in CARNAL

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Tue Feb 17 2004 - 14:25:43 CST

> I have noticed that when I declare a GROUP in the DECLARE section and
> then I try to print in a TABLE the group's geometric center and the
> center of mass, it seems that Carnal is printing the geometric center
> twice simply.
>
> GROUP g1 ((RES 1) & (ATOM NAME O14 O24 O34 O44 O54 O64));
> ...
> TABLE tab2 g1%center g1%cmass;

Apparently all the atoms are the same element, having
the same mass, which means that center of mass and center
of geometry are the same by definition.

Bill
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