Re: [Jmol-users] Jmol 14.17.1

Bob: Spiro works fine. Thanks. I realize you are a fan of Gibbs. Gibbs lab has been demolished. Neither of the 2 new residential colleges were named in his honor but he is being “honored” by a walkway! http://news.yale.edu/2017/02/23/celebrating-history-gibbs-lab-and-future-science-yale Fred

Re: [Jmol-users] ivxl

Bob: Thanks for your rapid response. Will try jvxl and 14.15.2 Fred > On Apr 29, 2017, at 4:11 PM, Robert Hanson wrote: > > Fred, > > I had no problems with this in just-released 14.15.2: > > $ isosurface ch3cl-density.cub.gz map ch3cl-esp.cub.gz > $ write isosurface

[Jmol-users] ivxl

Bob: I didn’t see my response to jvxl issues posted. Here it is again. Here is what i do with 14.15.1 using console in Jmol.jar (It works fine in 14.2.9) $ isosurface filename_den.cub map filename_esp.cub (four to five blue lines appear.) $ write isosurface filename.jvxl S (no blue text

[Jmol-users] Follow up ?

Bob: It is my understanding that you have implemented the CIP sub-rule “Z precedes E”. For (4R, 2Z, 5E)-4-methylhepta-2,5-diene, R, E and Z are displayed using the console. But we cannot display R on http://ursula.chem.yale.edu/~chem220/chem220js/STUDYAIDS/isomers/RSEZcombo/RSEZcombo.html E

Re: [Jmol-users] Jmol 14.15.1

Bob and Bruce: Bruce: Happy to see writing jvxl files working for you. No luck here with 14.15.1 using Gaussian cube files. Any thoughts. Fred > On Apr 28, 2017, at 2:46 PM, Bruce Tattershall > wrote: > > Bob > > The version you published yesterday

[Jmol-users] R/S-E/Z

Bob: We have expanded an RS html to include EZ [http://ursula.chem.yale.edu/~chem220/chem220js/STUDYAIDS/isomers/RSEZ/RSEZexercises.html ]. There are several questions. 1) Can the RS tags be separated

[Jmol-users] E/Z and isosurfaces

Bob: Thanks for including E/Z functionality in the R/S module. Will add it to http://ursula.chem.yale.edu/~chem220/chem220js/STUDYAIDS/isomers/RS/RSexercises.html On the subject of isosurfaces, jmol 14.6.4

Re: [Jmol-users] I there a problem with isosurfaces in jmol-14.6.4_2016.10.02

Prof. Hanson: Nice job with the RS module. I assume at this stage more complex sequence rules are not handled, e.g., seqcis precedes seqtrans [(2Z, 5E)-2, 5-heptadien-3-ol] and (+)-inositol. Tried them but no RS designation. As to another matter, I contacted you in October about the inability

[Jmol-users] Is there a problem with isosurfaces in jmol-14.6.4_2016.10.02?

I have been using jmol-14.2.9_2014.11.23 to make electrostatic potential maps. [See: http://ursula.chem.yale.edu/~chem220/chem220js/StudyAids.html#ESP] I use Gaussian to generate cube files. I open jmol.jar>console and type:

[Jmol-users] I there a problem with isosurfaces in jmol-14.6.4_2016.10.02

I have been using jmol-14.2.9_2014.11.23 to make electrostatic potential maps. [See: http://ursula.chem.yale.edu/~chem220/chem220js/StudyAids.html#ESP] I use Gaussian to generate cube files. I open jmol.jar>console and type: $ isosurface cutoff 0.02 filename_den.cub map filename_esp.cub $ write