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Hello,
I just installed the latest binary of molekel_5 and am not able to get many features to work. I opened a molecule (pdb) and cannot generate any surfaces. I can get the menu to open but all features are faded out. Is this because I have not installed some necessary accessory application?
Thanks
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The type of surfaces that can be generated depends on the data read from the file.
* SAS/VdW surfaces can be generated for molecules read from any file format (including PDBs).
* SES (Connolly) can be generated as point clouds and as regular surfaces by specifying the path to M.F. Sanner's msms executable.
* Surfaces from grid data can be generated from Gaussian .cube files only (and ADF tape 41 file if you compile a version from the code in the vault).
* Surfaces from electron density data can be generated only if the proper information is specified in the file; Gaussian, GAMESS and Molden formats may contain this information.
To generate a surface a molecule needs of course to be selected first.
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"Surfaces from grid data can be generated from Gaussian .cube files only (and ADF tape 41 file if you compile a version from the code in the vault)."
Can you please let me know how to compile a version from the code in the vault?
I would like to visualize the orbitals from adf *t41 files.
Thanks
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Version 5.1.1 released on May 11 has some support for ADF tape41 files.
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Hi,
I cann't change atoms color used molekel 5.4 or 5.3
I request to adjust each atom colors for a *xyz format file in accordance with my preforence.
Best resgards.
Yang si-ya
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