RESP charges
anirban mondal
anirbanbl... at gmail.com
Tue Aug 20 11:40:33 UTC 2013
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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