Hi Eric,


It does give me the numerical value of the dipole moment, but how do I generate the dipole vector in the pdb structure?


Thanks


Ajay








From: Eric Pettersen <pett@cgl.ucsf.edu>
Sent: Thursday, November 19, 2015 7:56 PM
To: Pande, Ajay K
Cc: Chimera-users@cgl.ucsf.edu
Subject: Re: [Chimera-users] calculating dipole moment of a protein in pdb
 
Hi Ajay,
The script referenced in this chimera-users archive message will compute it:

http://www.cgl.ucsf.edu/pipermail/chimera-users/2010-February/004780.html
[Chimera-users] BCC CHARGES
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 ...

Extracting the script from that message may be challenging, so I’m attaching it again.  It’s also available from our Chimera Scripts page:

http://plato.cgl.ucsf.edu/trac/chimera/wiki/Scripts

Like it says in the original message you have to assign partial charges before running the script (Tools->Structure Editing->AddCharge, or the “addcharge” command).

—Eric

Eric Pettersen
UCSF Computer Graphics Lab