constraints water qtip4p/f
carl... at gmail.com
Wed Oct 3 14:02:50 UTC 2012
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.
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