From: Robin O. <rob...@ps...> - 2006-11-17 15:17:51
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Hi all, I had a problem calculating electrostatic surfaces for my pdb - identical to the problem detailed below: http://sourceforge.net/mailarchive/message.php?msg_id=36854260 In short, an electrostatic surface with green/blue/red patches that changes according to the colour of the underlying structure (and doesn't seem to bear an obvious relation to the 'correct' electrostatic surface generated as below). The get around/fix was to shorten the file name of the pdb -ie remove the refmac/coot additions to the original file name. Giving the input pdb an alias works equally well. I didn't see a reply to the above post, so hopefully this helps/narrows down the problem. Cheers, Robin |
From: Mark W. <mar...@ru...> - 2009-05-11 19:07:35
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Hi everyone, in the newer version of pymol I realized it is not possible to generate vacuum electrostatics, there's an error while assigning the formal charges. The error message is: Alter-Error: Aborting on error. Assignment may be incomplete. File "<string>", line 1 formal_charge=0;flags=flags&0x-8388609 I build the source code (rev 3719) using Python 2.6.2. Is anyone experiencing similar problems at the moment? Mark |