[gmx-users] Setting a electric field in a simulation

[Mijiddorj B]

Dear Prof. David van der Spoel,

Thank you very much for your helpful response. I am sorry for further
asking.
I tried to field information during the MD using -field option. It gave me
*****************************
@    title "Applied electric field"
@    xaxis  label "Time (ps)"
@    yaxis  label "E (V/nm)"
@TYPE xy
         0         0.5           0           0
     0.001    0.412668           0           0
********************************

Then,
gmx potential gave the field.xvg file?
This filed.xvg contains box and field.
*********************************
@    title "Electric Field"
@    xaxis  label "Box (nm)"
@    yaxis  label "Field (V/nm)"
                   0                        0
   1.065423250198364        0.199576498258186
   2.130846500396729       0.2431408787146726
   3.196269750595093       0.1159880973735597
*************************************

Do you mean this field.xvg output?
I am sorry again.


Best regards,

Mijiddorj

------------------------------

Message: 4
Date: Tue, 10 Mar 2020 09:09:50 +0100
From: David van der Spoel <spoel at xray.bmc.uu.se>
To: gmx-users at gromacs.org
Subject: Re: [gmx-users] Setting a electric field in a simulation
Message-ID: <92e46fbb-adf6-de46-5391-c8dc509bb4f5 at xray.bmc.uu.se>
Content-Type: text/plain; charset=windows-1252; format=flowed

Den 2020-03-10 kl. 03:17, skrev Mijiddorj B:
> Dear GMX users,
>
> I would like to perform MD simulations of solutions applying electric
> fields such as the microwave heating process.  Is it possible to perform
in
> gromacs?
>
> 1. How can I set the external electric field in the simulations?
> (from the user guide, I understood that I need to set 4 values
>
> electric-field-x = 2.0  150     5     0
>
> How can I adjust the 2.45 GHz frequency?
>
> If you do not mind, please guide me.
>
> Best regards,
>
> Mijiddorj
>
Why don't you try to play around and check the output file field.xvg to
see what frequency you get?

-- 
David van der Spoel, Ph.D., Professor of Biology
Head of Department, Cell & Molecular Biology, Uppsala University.
Box 596, SE-75124 Uppsala, Sweden. Phone: +46184714205.
http://www.icm.uu.se