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Hi, you also need to select the orbital surface you want to generate. The 'generate' button is enabled only after a specific orbital is selected.
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Hello
I have a gamess .out file. I open it with MOLEKEL and try to visualize the molecular elec. potential. when I hit surfaces button I select electron density, then I see alpha orbitals of the molecule. I then check molecular electrostatic potential map. but the "generate" button is inactive. How can I view it? thank you
I am using MOLEKEL 5.1 for windows.
esra
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Hi, you also need to select the orbital surface you want to generate. The 'generate' button is enabled only after a specific orbital is selected.
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Thanks for the reply. My output file contains 232 atoms and a lot of orbitals. and to draw one of the orbitals takes 30 min. I was wondering if there is another way. Thank you
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I'm afraid there is not much we can do for now.
Could you please tell us which system are you running Molekel on ? (Processor, memory, OS).
Also it would be great if you could upload the data here:
ftp://ftp.cscs.ch/in/put/abc/molekel
I'm thinking that we could use your data as test data for profiling the application since all the Gaussian, GAMESS, ADF and Molden files we are using for testing are pretty small.
We are working on parallel implementations for some of the algorithms so this will change in the future but it will require a multicore CPU and/or a cluster system and/or a fast graphics card (if we decide to implement something on the GPU).
Thank you
P.S. Just a little insight of what's going on:
Whenever you hit the 'Generate' button Molekel generates a 3D grid and for each point in the grid it computes the electron density which is basically a weighted sum of of exponentials and an electrostatic potential value which is another weighted sum of functions similar to 1/r.
Both sums are a function of the number of atoms and atom types; usually when you have more than 30 atoms it can really get slow.
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