[CP2K:2753] Using AMBER prmtop in cp2k for both FF parameters and connectivity
teodor... at gmail.com
Fri Jun 11 10:54:50 UTC 2010
CP2K reads natively AMBER top files (both for FF and conn). See
http://cp2k.berlios.de/manual for further info.
Ilyas Khaliullin wrote:
> 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,
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