[CP2K:3528] restraint dihedral

Campomanes Ramos Pablo pablo.ca... at epfl.ch
Sun Oct 16 14:59:27 UTC 2011

Dear Jacopo,

I think you can easily solve your problem if you have a look at:


Best regards,

Pablo Campomanes

Fax: ++41-(0)21-693-0320
Email: pablo.ca... at epfl.ch

Laboratory of Computational
Chemistry and Biochemistry
BCH 4118 EPF Lausanne
CH-1015 Lausanne


From: cp... at googlegroups.com [cp... at googlegroups.com] on behalf of Jacopo Sgrignani [sgr... at gmail.com]
Sent: Sunday, October 16, 2011 4:09 PM
To: cp... at googlegroups.com
Subject: [CP2K:3528] restraint dihedral

Dear All
I would like to know the best way to restrict a dihedral angle during a simulation.
Without any experience about this, I tried to use a fictitious Colvar putting two walls to define the space that the dihedral can freely explore.  Then, the program asks for a value of the SCALE variable during the metadynamics calculation, and I set this to 0.

However, I'm not sure that this is the correct solution to my problem.

Can somebody suggest me other solutions?



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