Using AMBER prmtop in cp2k for both FF parameters and connectivity
khal... at gmail.com
Fri Jun 11 14:58:05 CEST 2010
Seems like next doesn't work for me:
GMAX 50 50 50
ABC 60.0 60.0 60.0
CP2K hangs after printing some CELL related information.
I've uploaded my input, structure and prmtop files here as
Could anyone, please, look through them and give me some advices?
On 11 июн, 14:54, Teodoro Laino <teodor... at gmail.com> wrote:
> CP2K reads natively AMBER top files (both for FF and conn). Seehttp://cp2k.berlios.de/manualfor 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,
> > Ilyas.
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