Dear all,
Now I am doing a simulation and find a method for getting total dipole
moment of periodic box.
If I have a periodic box which contains 400 water molecules,
Is it possible to get dipole moment sum of each water molecule?
I tried to use ptraj’s vector command like below
vector v0 .1-.97 dipole out
but I took a message
PTRAJ: vector v0 .1-.97 dipole out
Mask [.1-.97] represents 2 atoms
I hope there is easy and fast way to get total dipole moment of the system
in AMBER or AMBERTOOLS.
Thanks in advance.
Sincerely,
Hyeona Kang
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Received on Tue Jan 15 2013 - 07:00:02 PST
