> The following is my input file:
> vacu
> &cntrl
> imin = 0, ntb = 0,
> igb = 0, ntpr = 200, ntwx = 200,
> ntt = 3, gamma_ln = 3.0,
> tempi = 0.0, temp0 = 0.0,
> nstlim = 1000000, dt = 0.001,
> cut = 12.0,ifqnt=1,
> /
> &qmmm
> qmmask=':1-2'
> qmshake=0,
> qmcharge=0,
> qm_theory='PM3',
> qmcut=12.0,
> /
> &dipoles
> end
> &end
Of course this doesn't work, you haven't specified any of the dipoles to
actually print. This was my very first point. Does it work classically?
Clearly you didn't test this.
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Mon Aug 23 2010 - 12:30:04 PDT
