Re: [apbs-users] Electrostatic field vector

[Baker, N. <Nat...@pn...>]

Hello --

APBS can do this; please see
http://www.poissonboltzmann.org/apbs/user-guide/running-apbs/input-files/ap
olar-input-file-section/apolar-keywords/calcforce

I would recommend that you use APBS to calculate the force due to
solvation and then complement this with the Coulombic force calculated
analytically.

Please let me know if you have any questions.

Best wishes,

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






On 10/8/12 8:00 AM, "Asmaa Elsheshiny" <py...@le...> wrote:

>
>Dear APBS Developers,
>
>We have been performing extensive atomistic molecular dynamics
>simulations in which we subject proteins to external electric fields
>within GROMACS. In order to explain our simulation data, we would like to
>calculate the net electrostatic force on each atom within the protein.
>Therefore, we were hoping that APBS would be able to give us the
>electrostatic field (in vector form) at each atom in the absence of the
>electric field, so that we can then add the external field in by hand,
>and thereby calculate the net force. At this stage, we would be happy to
>be able to obtain the APBS calculated field at each atom in text format
>(and we can work out visualisation at a later stage).
>
>Many thanks for your help
>Asmaa
>
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