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 - 00:00:03 PDT
