[Chimera-users] chimera-users at cgl.ucsf.edu

[Eric Pettersen]

On Mar 3, 2010, at 9:25 AM, Jozef Lewandowski wrote:

> Moreover, I am ultimately interested in the sum of all reported  
> distances (or more specifically sum of (1/r)6 where r is the  
> distance). Is there simple way to get this value calculated in  
> Chimera (e.g. simple script)? Unfortunately, I have no idea about  
> Python coding, so right now I have to import the list to Excel and  
> calculate what I need in there (which is fine for a few atoms but  
> slightly tedious  when you have to check several hundred of  
> them...). Any help would be appreciated.

Hi Jozef,
	I appended a script that if you've created pseudobonds for the  
contacts (which is the default) will sum the inverse of the sixth  
power of their lengths and print the result to the reply log.  Run the  
script by opening it with File...Open or with the "open" command.

--Eric

                         Eric Pettersen
                         UCSF Computer Graphics Lab
                         http://www.cgl.ucsf.edu


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