Hi ambers,
A question about sander.QMMM (AMBER8) input.
I was doing a preliminary minimization run with a structure that
had Na+ added to neutralize the charges on DNA (whole system
charge = 0). The QM atoms summed to neutrality, as well, so I put
CHARGE=0 in the divcon.in file. This run completed without error.
I repeated the run after adding a phosphate group to the QM atoms,
so I changed to CHARGE=-1, but the run immediately crashed with
the error message that I had an odd number of electrons in a
closed shell calculation.
So the question is: Does CHARGE in the divcon.in file mean the
charge on just the QM atoms? Or on the whole system? My result
indicates the whole system, unless I am doing something else
wrong, which is what I'm really worried about. (Details to anyone
who needs them, but I'll not bother the whole list.)
Thanks,
Bud Dodson
--
M. L. Dodson bdodson.scms.utmb.edu
409-772-2178 FAX: 409-747-8608
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Received on Wed Aug 04 2004 - 21:53:00 PDT
