Hi Chris,
I noticed something similar some time ago. The issue is that the masses
are read from atommass.dat according to the atom name, if you do not
support a tpr file (that is with -s a.gro). In that case, sometimes the
wrong mass is used. In my structure I had a hydrogens called HG (for
H-gamma), and a mass of 200.59000 for mercury was used instaed of a mass
of one.
So I guess the only way to be really sure that the COM is computed
correctly is to use a tpr file.
Cheers,
Jochen
On 5/2/11 May 2,6:11 PM, Chris Neale wrote:
Dear Users:
I have noticed an inconsistency with g_traj -ox -com output when using
-f a.gro and either -s a.gro or -s a.tpr where a.tpr was constructed
from a.gro.
There does not appear to be any difference when not using the -com flag.
The difference is on the order of <=0.008 nm so I suppose that it
could be related to rounding and order of operations or precision.
The same results exist for at least 4.0.5 and 4.5.3.
Thanks,
Chris.
--
---------------------------------------------------
Dr. Jochen Hub
Computational and Systems Biology
Dept. of Cell& Molecular Biology
Uppsala University. Box 596, 75124 Uppsala, Sweden.
Phone: +46-18-4715056 Fax: +46-18-511755
http://xray.bmc.uu.se/~jochen/index.html
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