constraints water qtip4p/f

Carlos carl... at
Wed Oct 3 14:02:50 UTC 2012

Dear all,

I am new with cp2k and wanted to ask you the following:

I want to implement a model of water (q-TIP4P/F) which is basically a four 
site molecule where the distances OH are not fixed and so the position of 
the dummy atom depend on the other atoms positions at each step.

I notice from the emailing list and examples that there is a way to 
implement TIP4P but this threats the whole molecule as a rigid object. Is 
there any way to allow for vibrations and at the same time constraint only 
the dummy atom to a position given by the other atoms?

I apologise if you have discussed this before and will be very grateful if 
anyone can point me out in the right direction.

Best regards,

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <>

More information about the CP2K-user mailing list