Dear Dr Walker:
I mean job is dead when I run the QM with &dipoles. You can see my input
file and output file in the following part.
In my simulation, it is pure QM simulation, so, it does not include the MM
part.
Thanks,
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
and the output is:
NSTEP = 0 TIME(PS) = 0.000 TEMP(K) = 0.00 PRESS =
0.0
Etot = -477.9211 EKtot = 0.0000 EPtot =
-477.9211
BOND = 0.0000 ANGLE = 0.0000 DIHED =
0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS =
0.0000
EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT =
0.0000
PM3ESCF= -477.9211
------------------------------------------------------------------------------
NSTEP = 200 TIME(PS) = 0.200 TEMP(K) = 32.49 PRESS =
0.0
Etot = -486.2353 EKtot = 5.6171 EPtot =
-491.8524
BOND = 0.0000 ANGLE = 0.0000 DIHED =
0.0000
1-4 NB = 0.0000 1-4 EEL = 0.0000 VDWAALS =
0.0000
EELEC = 0.0000 EHBOND = 0.0000 RESTRAINT =
0.0000
PM3ESCF= -491.8524
------------------------------------------------------------------------------
------------------------------- DIPOLE INFO
----------------------------------
NSTEP = 200 TIME(PS) = 0.200
rfree: End of file on unit 5
Thanks.
On Mon, Aug 23, 2010 at 9:19 AM, Ross Walker <ross.rosswalker.co.uk> wrote:
> Hi Hong,
>
> > I used Amber 10. What you mean is that just Amber 11 can calculate the
> > dipole moment, but the Amber 10 can not do it?
>
> Amber 10 should work as well for QM/MM runs, it calculates the dipole using
> the mulliken charges. What do you mean by it does not work? - Have you
> tried
> it classically?
>
> 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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--
Best Wishes
Sincerely Yours
Hong-bin Xie
---------------------------------------------------------------
Hong-bin Xie
Postdoctoral Researcher
Department of Chemistry
University of California at Irvine
Email:xhbxhb1980224.gmail.com <Email%3Axhbxhb1980224.gmail.com>
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Received on Mon Aug 23 2010 - 09:30:07 PDT
