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 Thu Mar 21 2019 - 23:30:03 PDT
