[CP2K:1858] methane in a water box with FIST

Teodoro Laino teodor... at gmail.com
Wed Mar 11 18:10:15 UTC 2009

Hi Marius,

thanks for reporting this problem. The bug is now fixed in the CVS.

Marius Retegan wrote:
> Hello
> I have some problems running a simulation of methane in a TIP3P water
> box. I've added the input, coordinates and amber parameter file to
> repository (mebox.tar.gz). I think that the problem is related to the
> fact that some of the LENNARD_JONES_ACOEF and LENNARD_JONES_BCOEF have
> zero value, which gives NaN for the van der Waals parameters in the
> case of hydrogen atoms. Also I would like to add that the simulation
> work fine with Amber8.
> Thanks
> Marius
> >

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