[CP2K:6060] MM in CP2K

[Teodoro Laino]

Can you reproduce that with a small system (i.e. ~ 30 atoms) ?

> On 05 Feb 2015, at 12:48, Rolf David <rolf.d... at gmail.com> wrote:
> 
> Hi everyone. 
> 
> I have a system (protein in a water box) and I encoutered problems in MM only (via FIST) in CP2K (periodic box)
> 
> I first used xleap to prep my files, run a minimization, a heating, a equilibration a production run (around 150ns). Everything was fine with amber12 (pmemd)
> 
> After I switched to CP2K (2.5.1) with FIST using amber restart, topology parameters, I run into a problem around 600fs. 
> 
> One H of the solvent (TIP3P water) slowly goes near and collides/merges with a H from the backbone of my protein and so go to geom wrong, emax_spline too small.
> 
>  I checked FF_INFO and FF_PARAMETERS everything seems in order. When I do the DO_NONBOND keyword to true, the merging didn't append (but other problems).
> 
> I wonder how CP2K handles VdW and Electrostatic. The Electrostatic seems to win.
> 
> Anybody have ideas ? Do you want more infos ?
> 
> Thanks for every hints you can give me.
> 
> Rolf
> 
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