[CP2K:3528] restraint dihedral

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


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

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

________________________________
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




--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To post to this group, send email to cp... at googlegroups.com.
To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20111016/5ba8b359/attachment.html>


More information about the CP2K-user mailing list