MM in CP2K
rolf.d... at gmail.com
Thu Feb 5 12:48:16 CET 2015
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
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
I wonder how CP2K handles VdW and Electrostatic. The Electrostatic seems to
Anybody have ideas ? Do you want more infos ?
Thanks for every hints you can give me.
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