Hi all,
I am running pure QM Centriod MD simulation in Amber. I print the dipole
moment in mdout for every NTPR steps. The dipole moments along the
trajectory are printed out in bead1.mdout to bead$N.mdout. However, the
dipole moment in bead1.out is larger than other beads, and dipole moments in
other beads are similar in each step. I am wondering what is the difference
of those two sets of dipole moments in bead1.mdout and other beads?
The mdin file is as follows;
~~~~~~~~~~~~~
&cntrl
ipimd = 3
ntb = 0
ntx = 5
irest = 1
nstlim = 1000000
dt = 0.00005
cut = 9.0
temp0 = 50.00
tempi = 50.00
ntt = 4
nchain = 4
eq_cmd = .false.
adiab_param = 0.025
jfastw = 4
ntpr = 4
ntwr = 4
ntwx = 4
ntwv = 4
ifqnt = 1
/
&qmmm
qmmask='.*'
qmcharge=0
printcharges = 1
printdipole = 1
qm_theory='PM3'
/
~~~~~~~~~~~~~
Thanks,
Wei
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Received on Wed Sep 14 2011 - 21:00:03 PDT
