Hi Elisabeth, Also, naturally there is also a Python interface to findclash if that's what you're looking for. It's in DetectClash/__init__, either the detectClash() function or the cmdDetectClash() function depending on your needs. --Eric Eric Pettersen UCSF Computer Graphics Lab http://www.cgl.ucsf.edu On Feb 28, 2011, at 9:21 AM, Elaine Meng wrote:
On Feb 28, 2011, at 5:28 AM, Elisabeth Ortega wrote:
I have a question related to the calculation of the clashes between two (or more) models. What I have to do to count only the clashes of the Active or Displayed models? I mean, if I have 3 models in the model panel and I only want to calculate the clashes between the models 1 and 2 without close the model 3, what I have to do?
Hi Elisabeth, With either the graphical interface of Find Clashes/Contacts or the command findclash, you can specify which two groups of atoms to examine for clashes. The remaining atoms will be ignored. I believe it doesn't matter whether the atoms are displayed or active. With the command, it would be something like
findclash #1 test #2 [other options]
Another example: findclash ligand overlap -0.4 hb 0 test aromatic
Use command "help findclash" to see the manual page, or view it here: http://www.cgl.ucsf.edu/chimera/docs/UsersGuide/midas/findclash.html
With the GUI, the procedure is slightly different: you would select one group (say #1), click Designate, choose option "second set of designated atoms", select the second group (say #2), click "Designate selection as second set", Apply. Click the Help button to see the manual page, or view it here: <http://www.cgl.ucsf.edu/chimera/docs/ContributedSoftware/findclash/findclash...
This is more of a chimera-users@cgl.ucsf.edu question (how to use Chimera) than chimera-dev (programming related to Chimera), so I'm also CC-ing the former list.
I hope this helps, Elaine ----- Elaine C. Meng, Ph.D. UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab Department of Pharmaceutical Chemistry University of California, San Francisco
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