Re: [Jmol-users] MMFF94

2015-08-01 Thread Robert Hanson
You can run the minimization without updates, and it is its own 'thread' so it might not take too much to get that working. But it's not trivial, I think. Check http://sourceforge.net/p/jmol/code/HEAD/tree/branches/v14_2/Jmol/src/org/jmol/minimize/MinimizationThread.java and what calls that: h

[Jmol-users] MMFF94

2015-08-01 Thread CheMagic
Bob, I realize that there is probably naiveté in my question, but I'll ask anyway. Is there .js code in the sea of jsmol .js code that is essentially MMFF94 isolated from the jsmol page DOM? By this I mean something like molfile in, number crunch, and molfile out. I started playing around with

Re: [Jmol-users] MMFF94 minimization in Jmol working

2012-05-14 Thread Robert Hanson
that's http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip On Tue, May 15, 2012 at 12:07 AM, Robert Hanson wrote: > 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-

[Jmol-users] MMFF94 minimization in Jmol working

2012-05-14 Thread Robert Hanson
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 *66.180