[Chimera-users] BCC CHARGES

[Eric Pettersen]

I've attached a script that if you run it (File->Open, or "open ~/ 
dipole.py" [if it's in your home directory]) will print the dipole  
moments of all open molecular models to the reply log.

--Eric

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

On Feb 8, 2010, at 2:42 PM, Elaine Meng wrote:

> Hi E,
> Sorry, Chimera does not calculate the molecular dipole moment.  It  
> could be calculated from the point charges and atomic coordinates,  
> but such a calculation hasn't been implemented.
> E
> -----
> Elaine C. Meng, Ph.D.
> UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
> Department of Pharmaceutical Chemistry
> University of California, San Francisco
>
> On Feb 7, 2010, at 3:48 PM, emrys.fslife.co.uk wrote:
>
>> Hi folks
>> Is it possible(within Chimera) to get the dipole moment of
>> low-molecular weight ligands alongside their calculated BCC atomic  
>> charges?
>> Best wishes
>> E.Thomas


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