[gmx-developers] Re: electrostatic potential on atoms

[Jason de Joannis]

The electrostatic forces are stored as fr->f_pme in void force(...).

-- 
Jason de Joannis, Ph.D.
Emory University
1515 Pierce Dr, Atlanta, GA 30329
Phone: (404) 712-2983
Email: jdejoan at emory.edu
http://userwww.service.emory.edu/~jdejoan



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>    1. electrostatic potential on atoms (Jeremy Maddox)
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> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 26 Jan 2005 17:55:25 -0800
> From: Jeremy Maddox <jmaddox at uci.edu>
> Subject: [gmx-developers] electrostatic potential on atoms
> To: gmx-developers at gromacs.org
> Message-ID: <41F84A0D.80204 at uci.edu>
> Content-Type: text/plain; charset=us-ascii; format=flowed
>
> Dear GMX-developers,
>
> I am attempting to modify GMX to incorporate the redistribution of
> atomic charges within a rigid polarizable solute.  My general strategy
> is to calculate charge fluctuations at each MD time-step with a code
> that has been grafted onto the GMX source tree.  Then update the charges
> in the topology structure: top.atoms.atom[i].q=qnew and have GMX use
> these new charges to compute the intermolecular interactions and forces
> as usual, step forward in time, and repeat.
>
> The molecular dynamics input to this code is the electrostatic potential
> at the positions of atoms whose charges are allowed to fluctuate. This
> information is combined with a (sub)set of transition density matrices
> that have been tabulated from the results of a previous (external) TDDFT
> calculation on the solute.
>
> I have some, albeit very limited, experience adding files to GMX and
> using the GMX data structures to parse out and change the topology of
> tagged atoms. However, I am not sure what the best way is to go about
> extracting the electrostatic potential at these atomic positions.
>
> Any advice?
>
> Thank you,
>
> Jeremy Maddox
>
>
>
>
>
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> End of gmx-developers Digest, Vol 9, Issue 5
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