I tried to apply along x and y direction also. I got similar results. For
electric field along z direction the dipole was along y. For field along y
direction the dipole was along x and for field in x it was along z (in a
cyclic manner).
On Fri, Mar 22, 2019 at 12:15 PM Bill Ross <ross.cgl.ucsf.edu> wrote:
> My bad since new feature to me.
>
> What if you try the x or y axis, and see if the resulting axis implies
> anything?
>
> On 3/21/19 11:43 PM, Ashutosh Mishra wrote:
> > Production
> > &cntrl
> > imin = 0,
> > nmropt = 0,
> > ntx = 5,
> > irest = 1,
> > ntxo = 2,
> > ntpr=500, ntwx=500, ntwe=500, ntwr=500,
> > ioutfm = 1,
> > ntf=2, ntb=1,
> > ntave=1000,
> > ntr = 1,
> > nstlim = 2000000,
> > dt = 0.001,
> > ntt = 1,
> > tempi = 300, temp0 = 300,
> > tautp=0.5,
> > cut = 9.0,
> > ntp = 0,
> > pres0 = 1.0,
> > ntc = 2,
> > efz = 5.1085
> >
> >
> > This is the input file I used. To apply the electric field I used the
> > command "efz = 5.1085".
> >
> > On Fri, Mar 22, 2019 at 12:11 PM Bill Ross <ross.cgl.ucsf.edu> wrote:
> >
> >> How did you apply the field? Can you show input, or code if added?
> >>
> >> Bill
> >>
> >> On 3/21/19 11:26 PM, Ashutosh Mishra wrote:
> >>> I doing a simulation using AMBER18. In that simulation I had applied an
> >>> electric field along z direction, but strangely when I analyze the
> >>> trajectory I find that the dipole moment is aligning along y direction.
> >>> This is what my input file looks like.
> >>>
> >>> Production
> >>> &cntrl
> >>> imin = 0,
> >>> nmropt = 0,
> >>> ntx = 5,
> >>> irest = 1,
> >>> ntxo = 2,
> >>> ntpr=500, ntwx=500, ntwe=500, ntwr=500,
> >>> ioutfm = 1,
> >>> ntf=2, ntb=1,
> >>> ntave=1000,
> >>> ntr = 1,
> >>> nstlim = 2000000,
> >>> dt = 0.001,
> >>> ntt = 1,
> >>> tempi = 300, temp0 = 300,
> >>> tautp=0.5,
> >>> cut = 9.0,
> >>> ntp = 0,
> >>> pres0 = 1.0,
> >>> ntc = 2,
> >>> efz = 5.1085,
> >>>
> >>> can you suggest me what may be wrong in this simulation.
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Received on Fri Mar 22 2019 - 00:00:05 PDT
