> Ah, forgot the minimization:
>
> set loglevel 6
> minimize energy
> set loglevel 4
> x = script("show minimization")
> print xSuccess... column 5 is the UFF atom type ATOM X Y Z TYPE GRADX GRADY GRADZ ---------BONDED ATOMS-------- ----------------------------------------------------------------------------------------------- 1 -1.201 -0.033 -0.032 C_3 0.000 0.000 0.000 2 3 4 11 2 -1.233 0.893 -0.648 H_ 0.000 0.000 0.000 1 3 -1.299 0.245 1.041 H_ 0.000 0.000 0.000 1 4 0.113 -0.775 -0.266 C_3 0.000 0.000 0.000 1 5 6 7 5 0.167 -1.105 -1.327 H_ 0.000 0.000 0.000 4 6 0.150 -1.677 0.389 H_ 0.000 0.000 0.000 4 7 1.313 0.119 0.018 C_3 0.000 0.000 0.000 4 8 9 10 8 1.304 0.999 -0.663 H_ 0.000 0.000 0.000 7 9 2.254 -0.449 -0.155 H_ 0.000 0.000 0.000 7 10 1.298 0.475 1.071 H_ 0.000 0.000 0.000 7 11 -2.579 -1.058 -0.501 Cl 0.000 0.000 0.000 1 ----------------------------------------------------------------------------------------------- Plus a lot more.... So the UFF atom type is here, but how can I access it as an atom property? If I can do that I can assign partial charges using the UFF atom type. -------------------------------------- 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
