[CP2K:5658] Semiempirical QMMM Calculation ?

[hut... at chem.uzh.ch]

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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Ravi Tripathi 
Sent by: cp... at googlegroups.com
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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