New feature for 12.3.26:
set energyUnits "kJ"
set energyUnits "kcal"
default is kJ; affects the output of the minimization command
Also, since MMFF94 is running so smoothly, I've made it the default force
field. I think it's a more energy-relevant force field than UFF, and it
seems t be running plenty fast.
If atoms can't be typed (MMFF94 only applies to H, C, N, O, F, Si, P, S,
Cl, Br, I, and a few metal ions) then the calculation automatically shifts
to UFF. You'll know if that happened, because the energy reports now
include "MMFF" or "UFF".
Bob
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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