[CP2K:4564] RESP charges

Dorothea Golze dorothe... at googlemail.com
Tue Aug 20 13:53:18 UTC 2013


it seems you are using an old CP2K version. The usage of non-orthorhombic
boxes is possible for periodic systems requiring periodic RESP fitting.
This option is available since August 2012. Periodic RESP is automatically
enabled by using a periodic Poisson solver.


2013/8/20 anirban mondal <anirbanbl... at gmail.com>

> Dear CP2K users/developers,
>   I am trying to compute the RESP charges for some periodic and
> nonorthorhombic systems (using &RESP). But I found some error while
> calculating the charges;
> *CP2K| UNIMPLEMENTED, RESP charges implemented only for orthorhombic
> cells!*
> How should I use this keywords combination or adding extra keywords to
> make it work?
> Hope you can help me.
> regards;
> anirban
> --
> *
> Anirban Mondal
> *
> **
> **
> *Molecular Simulations Lab.*
> *Jawaharlal Nehru Centre for Advanced Scientific Research*
> *Bangalore-560064*
> *India*
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