[CP2K-user] [CP2K:12509] Problems When Running CP2K Tutorial

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

Hi

this error is usually triggered by a very short bond length.
Please check your geometry. The short bond can also be introduced
during geometry optimization or MD by a bad definition of your
forcefield.
If all of the geometry is ok, have a look at the spline definitions
for your non-bonded forces.
 CP2K_INPUT / FORCE_EVAL / MM / FORCEFIELD / SPLINE

regards

Juerg Hutter
--------------------------------------------------------------
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: "cp2k" <cp... at googlegroups.com>
From: "Tianshu Jiang" 
Sent by: cp... at googlegroups.com
Date: 11/19/2019 07:26AM
Subject: [CP2K:12509] Problems When Running CP2K Tutorial

Hello everyone, 

While running 3rd part of tutorial biochemical QMMM , program break down due to the error "geometry wrong or emax_spline too small" .
In another discussion , jgh suggested that we can either use a flexible water FF or add constraints. I want to know where should constraints
should be added. 

I have tried add 
&CONSTRAINT
 &FIXED_ATOMS
 LIST 2132 2120
 &END
&END
But there exists another problem.

Any suggestion will be appreciated.


  
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