Hi –

 

We haven’t added that feature yet, partly because it is not obvious whether the Coulombic or full Poisson-Boltzmann multipole moments would be most useful.  The Coulombic multipole moments are easy to calculate but the PB multipole moments would require more work.

 

Thanks,

 

__________________________________________________
Nathan Baker
Pacific Northwest National Laboratory
Tel:  +1-509-375-3997

http://nabaker.me

 

From: bbeng [mailto:barak1985@gmail.com]
Sent: Monday, July 29, 2013 6:41 AM
To: apbs-users@googlegroups.com
Cc: Evelyne Deplazes; Libby, Steven; Stevens, Andrew J (PNNL); Baker, Nathan
Subject: Re: [apbs-users] calculating the net dipole using APBS

 

Hi,

 

I've encountered this post when searching for a solution for getting the dipole and quadruple moment of a protein.

Have you already integrated this feature in the latest APBS version? If not, how can I get this data?

 

Thanks,

Barak.


On Wednesday, February 13, 2013 6:06:41 AM UTC+2, Baker, Nathan wrote:

Hello --

We do not currently have an option for reporting the dipole moment of a protein in APBS.  This information is actually calculated (thanks to Mike Schnieders) when you run an APBS calculation with the "bcfl sdh" boundaries conditions; however, we don't report the result to the user.  It would be relatively straightforward to add print statements to the code (http://sourceforge.net/p/apbs/code/ci/d8b8ef203030c0f4cfc8d98a58868f38240a490c/tree/src/mg/vpmg.c#l2662) to report the monopole, dipole, and quadrupole moments — if that would be of general interest to the APBS community.

Do you feel comfortable modifying the code yourself or would you like us to do that?

Thanks,

--
Nathan Baker
Pacific Northwest National Laboratory
Phone: +1-509-375-3997
http://nabaker.me

From: Evelyne Deplazes <evelyne....@hotmail.com<mailto:evelyne....@hotmail.com>>
Date: Monday, February 11, 2013 3:26 PM
To: APBS-USERS mailing list <apbs-...@googlegroups.com<mailto:apbs-...@googlegroups.com>>
Subject: [apbs-users] calculating the net dipole using APBS

Hi APBS group (Hi Nathan)

I have used APBS to calculate and then visualise the electrostatic potential and electric field lines of a peptide (42 residues) and a ion channel protein. My main interest is in looking at the interaction of the peptide with the ion channel, in particular the orientation of the toxin through the interaction with the electric field of the ion channel. For that it would be good to calculate (and visualise) the net dipole of the peptide. Is ther such an option in APBS?
Since the net dipole is "simply" a function of all the point charges in the system which are probably calculated by APBS for visualising the electrostatic surface potential I thought there might be an option to get the vector for the net dipole of the molecule.
If this is not possible in the current code, any suggestions on how I could calculate the vector for the net dipole of a molecule?

thanks a lot
Evelyne

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