[CP2K:6833] QM/MM image charges

Dorothea Golze dorothe... at googlemail.com
Wed Jul 29 17:19:47 CEST 2015


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
>
> --
> You received this message because you are subscribed to the Google Groups
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp2k+uns... at googlegroups.com.
> To post to this group, send email to cp... at googlegroups.com.
> Visit this group at http://groups.google.com/group/cp2k.
> For more options, visit https://groups.google.com/d/optout.
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20150729/096454ef/attachment.html>


More information about the CP2K-user mailing list