[gmx-users] electric field
maryam.kowsar at gmail.com
Tue Nov 17 13:11:51 CET 2015
Thank you Erik and Viet Man!
On Mon, Nov 16, 2015 at 6:24 PM, Man Hoang Viet <mhviet at ifpan.edu.pl> wrote:
> I can confirm electric field (even laser-pulse form) in GROMACS (all
> version from 3.0 to current newest one) work fine. To check it, you may
> consider a system containing only an ion (say Na+) in vacuum and set mdp
> file as:
> dt = 0.0002 ; ps !
> nsteps = 100 ; total 20 fs
> Tcoupl = no
> Pcoupl = no
> gen_vel = no
> E-x = 1 30 1
> After run MD you may check the velocity of the ion and see how it work by
> some general motion equations such as Force = -q*E = m*a -->
> Additionally, the option -field of mdrun will give output of electric
> Good luck!
> Viet Man
> > Date: Sun, 15 Nov 2015 22:58:34 +0330
> > From: Maryam Kowsar <maryam.kowsar at gmail.com>
> > To: gromacs.org_gmx-users at maillist.sys.kth.se
> > Subject: [gmx-users] electric field
> > Message-ID:
> > <CAK1iX1UrqgQ61-VCbEg8-dMLjQXs+6KuERQ7m47SzxFy4ubk=
> A at mail.gmail.com>
> > Content-Type: text/plain; charset=UTF-8
> > Dear users,
> > I applied electric fields of different magnitudes (less than 1 v/nm since
> > higher amounts are avoided) in my system. I have some charged water
> > molecules and I expected to see very different results when the magnitude
> > is changed, but haven't got that much difference. How can I be sure that
> > electric fields worked?
> > I found the following link that it changed the code of electric field
> > according to the shape of the system:
> > http://www.gromacs.org/Developer_Zone/Programming_Guide/Patching_mdrun
> > Can the current implemented code in gromacs be applied for all systems or
> > should I change it for different systems?
> > Thanks!
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