[gmx-users] gmx potential

[Alex]

It does exactly what it says it does. Which part is misunderstood?

Alex

On Wed, Mar 21, 2018 at 3:51 PM, Shreyas Kaptan <shreyaskaptan at gmail.com>
wrote:

> Hi.
>
> Thanks for the reply! Maybe I misunderstood the tool documentation. So what
> does it *really* do?
>
> On Wed, Mar 21, 2018 at 8:27 PM, Alex <nedomacho at gmail.com> wrote:
>
> > Also, here is a message for the authors of the documentation:
> >
> > *-[no]spherical*(no)
> >
> >    Calculate spherical thingie
> >
> > Come on, guys. :)
> >
> > Alex
> >
> >
> >
> > On 3/21/2018 1:24 PM, Alex wrote:
> >
> >>
> >> Two things:
> >>
> >> 1. We cannot see your attachment, upload to a file share.
> >>
> >> 2. gmx potential does not reveal the actual potential drop due to
> >> external electric field itself. What it does instead is described in the
> >> utility documentation.
> >>
> >> Alex
> >>
> >>
> >> On 3/21/2018 12:42 PM, Shreyas Kaptan wrote:
> >>
> >>> Dear GMX users,
> >>>
> >>> I am trying to use the gmx potential tool to calculate the potential
> >>> created by applying a constant electric field in the Z-direction.
> >>>
> >>> I am using the 2018 gromacs version. The electric field was applied
> with:
> >>>
> >>>
> >>> electric-field-z         = 0.00625 0 0 0; 0.1 V voltage for 160
> angstrom
> >>> Z
> >>> len
> >>>
> >>> When I use the gmx potential (from 2016.1 version) on the result of the
> >>> simulation, I get the attached output.  I am not sure how to interpret
> >>> the
> >>> result. I expected a 100 V potential drop across the box, but I do not
> s
> >>> that. Is that an error on part of my interpretation or is there
> something
> >>> wrong with my setup?
> >>>
> >>> Thanks in advance!
> >>>
> >>> Shreyas
> >>>
> >>>
> >>>
> >>>
> >>>
> >>>
> >>
> > --
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>
>
> --
> Shreyas Sanjay Kaptan
> --
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