From: Robert H. <ha...@st...> - 2011-04-28 13:03:24
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Just a quick note -- Jmol 12.1.43 was released with a bug that broke MOs. Thanks, Nico, for quickly releasing 12.1.44 to fix that. I'll do a bit more testing to make sure all is OK. Sorry about that. Jmol 12.1.44 has a couple of very nice features. # new feature: show chemical name # new feature: show chemical InChI # new feature: show chemical InChIKey # new feature: show drawing (2D line drawing, from NIH) Jmol now seamlessly interfaces with NIH to construct 3D models from IUPAC-style names and InChI # new feature: isosurfaces can be remapped. # isosurface molecular map property temperature # isosurface map property partialcharge # isosurface vdw # isosurface map mep Jmol now allows remapping of isosurfaces. This is very fast. Bob -- 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 |
From: Alexander R. <ale...@we...> - 2011-04-30 19:29:49
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Hi, thanks Bob for the new remapping feature and the bug fixing on isosurfaces - very useful to me! Alex Am 28.04.2011 um 15:03 schrieb Robert Hanson: > Just a quick note -- Jmol 12.1.43 was released with a bug that broke MOs. Thanks, Nico, for quickly releasing 12.1.44 to fix that. I'll do a bit more testing to make sure all is OK. Sorry about that. > > Jmol 12.1.44 has a couple of very nice features. > > > # new feature: show chemical name > # new feature: show chemical InChI > # new feature: show chemical InChIKey > # new feature: show drawing (2D line drawing, from NIH) > > Jmol now seamlessly interfaces with NIH to construct 3D models from IUPAC-style names and InChI > > > # new feature: isosurfaces can be remapped. > # isosurface molecular map property temperature > # isosurface map property partialcharge > # isosurface vdw > # isosurface map mep > > Jmol now allows remapping of isosurfaces. This is very fast. > > Bob > > > -- > 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 > ------------------------------------------------------------------------------ > WhatsUp Gold - Download Free Network Management Software > The most intuitive, comprehensive, and cost-effective network > management toolset available today. Delivers lowest initial > acquisition cost and overall TCO of any competing solution. > http://p.sf.net/sfu/whatsupgold-sd_______________________________________________ > Jmol-users mailing list > Jmo...@li... > https://lists.sourceforge.net/lists/listinfo/jmol-users |