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.
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> _______________________________________________
> AMBER mailing list
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> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Fri Mar 22 2019 - 00:00:04 PDT
