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  • Molekel - Message forums

    Discussion forums: Open Discussion

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    Viewing e-density surface G03
    Submitted by Tim Cook; posted on Thursday, February 28, 2008
    I can read in a Gaussian 03 .log file to visualize a molecule, but when I try to generate electron density surfaces everything is grayed out as if the log file doesn't contain the necessary information. If I run the same input file in Gaussian 98 the resulting .log file does allow surfaces to be visualized. I've found that I can take the first part of the G98 log file, everything above the pseudo-potentials, and paste it over the corresponding first part of the G03 log file, and then everything works fine. The information I'm copying and pasting is almost identical, it just seems that the basis set is formatted slightly differently in the G03 log, and that throws things off. Also, is there a way to generate more than one surface at one time? The ability to save all orbital pictures with one action is great, but it would be nice to be able to generate them in a similar way. When I select multiple orbitals by holding shift or control, only the last one gets generate upon clicking 'generate'. Lastly, a quick question. Do surfaces need to be generated every time you open the log file again, or is there a way to save surfaces and reload them. In the old version I used .MACU files were generated which could quickly be read back in, but I haven't seen anything like that in the newest version. Thanks for any help in advance!



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    Thread view
    Viewing e-density surface G03
    Submitted by Tim Cook; posted on Thursday, February 28, 2008
    I can read in a Gaussian 03 .log file to visualize a molecule, but when I try to generate electron density surfaces everything is grayed out as if the log file doesn't contain the necessary information. If I run the same input file in Gaussian 98 the resulting .log file does allow surfaces to be visualized. I've found that I can take the first part of the G98 log file, everything above the pseudo-potentials, and paste it over the corresponding first part of the G03 log file, and then everything works fine. The information I'm copying and pasting is almost identical, it just seems that the basis set is formatted slightly differently in the G03 log, and that throws things off. Also, is there a way to generate more than one surface at one time? The ability to save all orbital pictures with one action is great, but it would be nice to be able to generate them in a similar way. When I select multiple orbitals by holding shift or control, only the last one gets generate upon clicking 'generate'. Lastly, a quick question. Do surfaces need to be generated every time you open the log file again, or is there a way to save surfaces and reload them. In the old version I used .MACU files were generated which could quickly be read back in, but I haven't seen anything like that in the newest version. Thanks for any help in advance!
    Re: Viewing e-density surface G03
    Submitted by Tim Cook; posted on Thursday, February 28, 2008
    P.S. Sorry about posting this here, I didn't see the "help" forum until after I made this post. To keep from cluttering things, I won't repost it there. I saw the bit about changing gfprint to iop(3/24=1) in the help forum for making G03 outputs able to generate surfaces, I'll try that, thanks. I also saw the bit about saving surfaces so you don't have to generate them each time. So I guess the only thing left in my questions would be is there a way to generate a bunch of surfaces at once, rather than one at a time? Thanks
    Re: Viewing e-density surface G03
    Submitted by Molekel Admin; posted on Monday, March 03, 2008
    Hi, there is currently no way of generating multiple surfaces at once, this feature has been available in a couple of development versions and then removed because of some issues with multi-threading (different behavior on different systems). When generating multiple surfaces it might take several minutes for the operation to complete and the user should be able to safely stop processing at any time which is not currently supported. This should change in the next versions when we'll reintroduce support for stopping computation.

     

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