[CP2K:4916] Constrain bonds in FIST simulation

hut... at chem.uzh.ch hut... at chem.uzh.ch
Fri Jan 24 15:31:52 UTC 2014


there are different possibilities for constraints, but there
is no simple "all bonds" option. The best way will depend on
your molecule. Have a look at the many examples in the 
regtest* directories in tests/FIST for inspiration.
The target value for the constraint is your responsibility.
Most likely you should get it from the definition of your
force field (see the OPLS or GROMOS papers). 
Topology is independent from the constraint values.


Juerg Hutter

Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                  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: leila 
Sent by: cp... at googlegroups.com
Date: 01/24/2014 03:19PM
Subject: [CP2K:4916] Constrain bonds in FIST simulation

Hi all, 

I would like to start Fist calculation with CP2K. I want to use the OPLS and GROMOS force fileds and I want to constrain all bonds. I don't know the parameters for bond stretching etc.
Is it possible to apply it? As I understand I can use RESTRAINT or HBONDS in CONSTRAINT part, However I need k value for restrain and target value for hbonds.
Could you help me how I can do it with cp2k? 
I have only the LJ parameters for my system, Can I make the right topology file for my system that is acceptable with cp2k ?

Thanks very much. 
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