[Chimera-users] calculating dipole moment of a protein in pdb
Pande, Ajay K
apande at albany.edu
Mon Nov 23 10:37:44 PST 2015
It does give me the numerical value of the dipole moment, but how do I generate the dipole vector in the pdb structure?
From: Eric Pettersen <pett at cgl.ucsf.edu>
Sent: Thursday, November 19, 2015 7:56 PM
To: Pande, Ajay K
Cc: Chimera-users at cgl.ucsf.edu
Subject: Re: [Chimera-users] calculating dipole moment of a protein in pdb
The script referenced in this chimera-users archive message will compute it:
[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:
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).
UCSF Computer Graphics Lab
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