[CP2K:5658] Semiempirical QMMM Calculation ?

hut... at chem.uzh.ch hut... at chem.uzh.ch
Tue Sep 23 12:33:07 CEST 2014


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
---------------------------------------------------------------

-----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
  
  -- 
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns... at googlegroups.com.
 To post to this group, send email to cp... at googlegroups.com.
 Visit this group at http://groups.google.com/group/cp2k.
 For more options, visit https://groups.google.com/d/optout.




More information about the CP2K-user mailing list