Re: [Jmol-users] electrostatic potential

[Robert H. <ha...@st...>]

Dear Diego,

Jmol isn't in the business of calculating atomic charges. You will have to
find a program that does that and feed its output to Jmol. I'm not aware
that this exists for DNA. The PDB2PQR software (at least the on-line server
at http://kryptonite.nbcr.net/pdb2pqr) does not seem to allow it.

Bob Hanson

On Thu, Dec 15, 2011 at 10:34 AM, Diego Pereira <per...@gm...>wrote:

> Dear all,
>
> I'm brand new in Jmol so excuse me if this question is so basic.
>
> I'm working with DNA and would like to be able to calculate and display
> the electrostatic potential of a sequence.
>
> I'm generating the .pdb file using NAB at http://casegroup.rutgers.edu/but there is no option to calculate the electrostatic potential.
>
> Can somebody point me in the right direction to accomplish this task?
>
> Many thanks in advance,
>
> Diego
>
>
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-- 
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107


If nature does not answer first what we want,
it is better to take what answer we get.

-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900