Well, it's not fully validated, but the initial results are encouraging:
$ set forcefield "MMFF"
$ checkmm.spt # in org/jmol/minimize/forcefield/mmff -- loads 761-model
dative-bond validation set
$ checkmm "AMHTAR01";minimize energy
AMHTAR01 Initial E = * 66.180* kcal/mol # should be *66.18011*
$minimize
Initial E = 66.180 kcal/mol criterion = 0.001000 max steps = 100
Step 1 E = 66.180252 dE = 0.000195
STEEPEST DESCENT HAS CONVERGED: E = *66.18025 kcal/mol after 1 steps*
$ checkmm "ARGIND11";minimize energy
ARGIND11 Initial E = *-207.436* kcal/mol # should be* -207.43598*
Initial E = -207.436 kcal/mol criterion = 0.001000 max steps = 100
Step 1 E = -207.435883 dE = 0.000181
STEEPEST DESCENT HAS CONVERGED: *E = -207.43588 kcal/mol after 1 steps*
I'm going to argue that that's close enough. Drag-minimize seems to work
fine.
My thought is to switch Jmol's default minimization to MMFF94 for the 12.4
(13.0?) and then have it automatically use UFF if parameters are not
available for a model within MMFF94. What do people think about that idea?
(We could designate that as MMFF94/UFF, perhaps)
--
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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