<div dir="ltr"><div>Hi Matt,</div><div><br></div><div>Thank you for explaining. I made some checks and it seems that QM/MM electrostatic embedding does <br></div><div>influence the convergence of SCF energy.</div><div><br></div><div>Actually I couldn't converge my SCF energy when it includes QM/MM electrostatic energy.</div><div>If I do calculations in gas phase for my QM subsytem (with hydrogen atoms capping) then I can <br></div><div>converge the energy for GAPW (&QS &METHOD) with reasonable CUTOFF and REL_CUTOFF</div><div>(400 Ry and 60 Ry, respectively) but for GPW approach the convergence comes at much higher <br></div><div>values.<br></div><div><br></div><div>Best wishes,</div><div>Dawid Grabarek<br></div></div><div class="gmail_extra"><br><div class="gmail_quote">2018-06-04 10:26 GMT+02:00 Matt W <span dir="ltr"><<a href="mailto:mattwa...@gmail.com" target="_blank">mattwa...@gmail.com</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Dawid,<div><br></div><div>it shouldn't change anything, really. If you use the commensurate flag in a gas phase calculation you will get the same grids as you will get in the QMMM calculation and can do the standard tests.</div><span class="HOEnZb"><font color="#888888"><div><br></div></font></span><div><span class="HOEnZb"><font color="#888888">Matt</font></span><div><div class="h5"><br><br>On Friday, June 1, 2018 at 5:55:26 PM UTC+1, Dawid das wrote:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear Matt,</div><div><br></div><div>What if I use commensurate grids? Then according to the manual "<em>overrides the progression factor and
the cutoffs of the sub grids</em>".</div><div>So can I still use the described procedure to evaluate CUTOFF and <br></div><div>REL_CUTFF in &MGRID?</div><div><br></div><div>Excuse me if these questions are silly, but I'm completely new in this part of <br></div><div>molecular modelling. Obviously, I am reading papers such as JCTC 2005, 1, 1176</div><div>but still I do not get everything right away.</div><div><br></div><div>Dawid<br></div><div><br></div><div><br></div>W dniu piątek, 1 czerwca 2018 17:35:30 UTC+2 użytkownik Dawid das napisał:<blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear CP2K Users,</div><div><br></div><div>Can I use this tutorial</div><div><br></div><div><a href="https://www.cp2k.org/howto:converging_cutoff" rel="nofollow" target="_blank">https://www.cp2k.org/howto:con<wbr>verging_cutoff</a></div><div><br></div><div>to choose cutoffs within &DFT &MGRID for QM/MM calculations with ECOUPL GAUSS?</div><div><br></div><div>Best wishes,</div><div>Dawid Grabarek<br></div></div></blockquote></div></blockquote></div></div></div></div><div class="HOEnZb"><div class="h5">
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