<html><head><meta http-equiv="Content-Type" content="text/html charset=us-ascii"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Can you reproduce that with a small system (i.e. ~ 30 atoms) ?<div class=""><br class=""><div><blockquote type="cite" class=""><div class="">On 05 Feb 2015, at 12:48, Rolf David <<a href="mailto:rolf.d...@gmail.com" class="">rolf.d...@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Hi everyone. <div class=""><br class=""></div><div class="">I have a system (protein in a water box) and I encoutered problems in MM only (via FIST) in CP2K (periodic box)<div class=""><br class=""></div><div class="">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)</div><div class=""><br class=""></div><div class="">After I switched to CP2K (2.5.1) with FIST using amber restart, topology parameters, I run into a problem around 600fs. </div><div class=""><br class=""></div><div class="">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.</div><div class=""><br class=""></div><div class=""> 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).</div></div><div class=""><br class=""></div><div class="">I wonder how CP2K handles VdW and Electrostatic. The Electrostatic seems to win.</div><div class=""><br class=""></div><div class="">Anybody have ideas ? Do you want more infos ?</div><div class=""><br class=""></div><div class="">Thanks for every hints you can give me.</div><div class=""><br class="">Rolf</div></div><div class=""><br class="webkit-block-placeholder"></div>
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