MM in CP2K

Rolf David rolf.d... at gmail.com
Thu Feb 5 12:48:16 CET 2015


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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