unknown subsection

[zineb kerrami]

hello cp2k community,

i'm trying to run RESP fit, but I always found problem with the subsection NONPERIODIC_SYS

unknown subsection NONPERIODIC_SYS of section RESP  

any comments?

[Ari Paavo Seitsonen]

Dear Zineb,

  Which version of CP2K are you using? The elder versions had the sub-section, the documentation of the newest version not, but there is a note:
"Requests a RESP fit of charges. When using a periodic Poisson solver and a periodic cell, the periodic RESP routines are used. If the Hartree potential matches with the one of an isolated system (i.e. isolated Poisson solver and big, nonperiodic cells), the nonperiodic RESP routines are automatically used."

    Greetings from Paris,

       apsi

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  Ari Paavo Seitsonen / Ari.P.S...@iki.fi / http://www.iki.fi/~apsi/
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[zineb kerrami]

Dear Ari,

thank you for your helpful response

To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/CAH8yFiYEWuzSXx%2Box4gaxicmsrZ9BjpCAiYHFo7aA%3Dd2o7yPFg%40mail.gmail.com.

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Zineb Kerrami

Laboratoire de Matière Condensée et Sciences Interdisciplinaires (LaMCScI)
Faculté des Sciences, Université Mohammed V

4 Avenue Ibn Battouta, B.P. 1014 RP,
10000 Rabat, Morocco