[gmx-users] gmx potential

[Shreyas Kaptan]

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