[CP2K:5658] Semiempirical QMMM Calculation ?

Ravi abhi.... at gmail.com
Tue Sep 23 14:44:31 CEST 2014


Thanks a lot. :) 

On Tuesday, 23 September 2014 12:33:13 UTC+2, jgh wrote:
>
> Hi 
>
> it should work, see examples in 
>
> cp2k/tests/QMMM/SE/regtest 
> cp2k/tests/QMMM/SE/regtest_2 
> cp2k/tests/QMMM/SE/regtest-force-mixing 
>
> regards 
>
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: Ravi Tripathi 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 09/23/2014 11:02AM 
> Subject: [CP2K:5658] Semiempirical QMMM Calculation ? 
>
> Dear CP2K users, 
>
> Is it possible to perform a semiempirical QMMM calculation in CP2K? 
>
> Thanks in advance 
>   
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