[CP2K:3528] restraint dihedral

[Campomanes Ramos Pablo]

Dear Jacopo,

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

http://cp2k.berlios.de/manual/CP2K_INPUT/MOTION/CONSTRAINT/COLLECTIVE/RESTRAINT.html

Best regards,
Pablo.

-----------------------------------------------
Pablo Campomanes

Tel:++41-(0)21-693-0326
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

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________________________________
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?

Thanks

Jacopo




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