Using AMBER prmtop in cp2k for both FF parameters and connectivity

Ilyas Khaliullin khal... at gmail.com
Fri Jun 11 12:53:08 CEST 2010


Dear colleagues!
I'm new to cp2k and planning to do some QM/MM calculations with it.
So i started with a simple geometry optimization of a small protein of
interest and created prmtop file for it with AmberTools 1.3. &QMMM
input section has been created by gen-cp2k-qmmm.py script I found here
(many thanks to the author!).
But all my calculation attempts failed with "Missing critical
ForceField parameters!" error.
I think that is due to somehow mistaken connectivity generation which
builds extra bonds and/or angles.
So the question is: is it possible for cp2k to take connectivity
information directly from AMBER prmtop or, if it's not, how can I
convert prmtop to psf-file to specify connectivity explicitly?

Thanks in advance,
Ilyas.


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