Hi,
I've been asked a question by one of my Theoretical Chemistry colleagues concerning Chime displays of orbitals. I couldn't answer it, so I wondered if any of you might know the answer: ------
I am trying to display molecular orbitals using the new version of chime (2.6). For the moment, Chime only seems to be willing to display the positive lobe of the orbital.
We recently had occasion to publish a number of articles containing orbital correlation diagrams. One of these (http://www.rsc.org/suppdata/P2/B0/B003971N/b003971n.html ) contained about 60-70 3D orbital models. The problem we faced here was that Gaussian cube files can be very large (typically 2 Mbytes or more) and displaying them in Chime would hence involve submitting and the user downloading up to 200-300 Mbytes of information. For the above, we used a different procedure: a) Generate the wavefunctions using either Chem3D or GAMESS/MacMolPlt and export these using the 3DMF format both programs have. b) These will be around 2-9 Mbytes in size, but a very effective compression program driving from the Macintosh computer games area called 3DMFOptimiser will reduce the sizes to around 200-400k with almost no loss of quality and with enormously increased performance (the files can be rotated at about 40 frames per second on normal computers). Both Windows and Mac plugins to display 3DMF are available (sadly no Linux). For other examples, see http://www.ch.ic.ac.uk/photomo/ and http://www.ch.ic.ac.uk/local/organic/tutorial/orbital/ The downside of this however is a) 3DMF is no longer viewed as the long term solution by its creator, Apple, who have however not promoted any replacement b) 3DMF has no Linux support c) I am unaware of any programs that convert it to other formats (VRML98, etc) So I think the chemistry community still has a problem of how to present 3D wavefunctions cross platform, with good performance and small file size. If anyone has any other suggestions, do please let us know (PS Chem3D has its own native format for displaying wavefunctions using the Chem3D browser plugin, but this too suffers from large file sizes and hence slower performance). -- Henry Rzepa. +44 (0)20 7594 5774 (Office) +44 (0870) 132-3747 (eFax) Dept. Chemistry, Imperial College, London, SW7 2AY, UK. http://www.ch.ic.ac.uk/rzepa/ chemweb: A list for Chemical Applications of the Internet. To post to list: mailto:chemweb@ic.ac.uk Archived as: http://www.lists.ic.ac.uk/hypermail/chemweb/ To (un)subscribe, mailto:majordomo@ic.ac.uk the following message; (un)subscribe chemweb List coordinator, Henry Rzepa (mailto:rzepa@ic.ac.uk)