[CP2K:6833] QM/MM image charges

[Dorothea Golze]

Hi,

try  CP2K_INPUT <http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT.html> /
FORCE_EVAL
<http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL.html> / QMMM
<http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/QMMM.html> /
PRINT
<http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/QMMM/PRINT.html>
/ IMAGE_CHARGE_INFO
<http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/QMMM/PRINT/IMAGE_CHARGE_INFO.html>

and grep for "Image charges [a.u.] after QMMM calculation:".

Dorothea

2015-07-29 17:09 GMT+02:00 Frank von Horsten <xxx.f... at gmail.com>:

> Dear all,
>
> Is there a way to print out the value of the image charges of a QM/MM
> calculation ( CP2K_INPUT
> <http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT.html> / FORCE_EVAL
> <http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL.html> / QMMM
> <http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/QMMM.html>
>  / IMAGE_CHARGE
> <http://manual.cp2k.org/cp2k-2_6-branch/CP2K_INPUT/FORCE_EVAL/QMMM/IMAGE_CHARGE.html>
> )?
>
> Thanks!
>
> Frank
>
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