>set loglevel 6
>x = script("show minimization")
>set loglevel 4
>print x
>write VAR x "mindata.txt"
>
>might do it.Gives: Universal Force Field - Rappe, A. K. et. Al.; J. Am. Chem. Soc. (1992) 114(25) p. 10024-10035 Jmol Minimization Version 12.1.26 2010-12-07 05:36 Initial E = 72995.508 kJ/mol criterion = 0.001000 max steps = 100 Step 10 E = 4366.93965 dE = -271.478485 . . . Step 64 E = 228.669281 dE = -0.000696 STEEPEST DECENT HAS CONVERGED: E = 228.66928 kJ/mol after 64 steps -------------------------------------- Dr. Richard Spinney The Ohio State University Department of Chemistry 144 Celeste Laboratory 120 West 18th Ave Columbus, Ohio 43210 email: [email protected] Phone: (614) 247 - 6847 Fax: (614) 292 - 1685 ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-novd2d _______________________________________________ Jmol-users mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/jmol-users
