On Tue, Jan 15, 2013 at 9:47 AM, 강현아 <hakang.postech.ac.kr> wrote:
> 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
>
This mask looks wrong. As indicated below, this only selected 2 atoms.
What you may have been trying to select was atoms 1 through 97, in which
case you need the string ".1-97". If you wanted all 400 water molecules,
maybe you wanted :1-400 (residues 1 to 400)?
HTH,
Jason
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
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Received on Tue Jan 15 2013 - 07:30:02 PST
