<html><head><meta http-equiv="content-type" content="text/html; charset=utf-8"></head><body dir="auto"><div>Unfortunately, my recollection is that you can't do that. The adbf code is fundamentally built up from the QM/MM routines. My understanding (Teo can correct me) is that you can't have a QM/MM calculation with no QM atoms. If it were possible, it might be doable to add the capability of force mixing with pure MM.</div><div><br></div><div> Noam<br></div><div><br>On Apr 20, 2015, at 7:24 AM, Lauri Himanen <<a href="mailto:lauri....@gmail.com">lauri....@gmail.com</a>> wrote:<br><br></div><blockquote type="cite"><div><div dir="ltr">I would like to perform the reduced QM/MM calculation in the adbf scheme entirely classically, but cannot figure out what settings to choose for this in my system.<div><br></div><div>Say I have a potassium ion solvated in water and I would like to perform the extended calculation with the ion and some of the surrounding water that is chosen based on R_QM and R_BUF. Because I have the MM parameters for this entire system, I would however like to do the reduced calculation entirely classically. The problem is that when I define the ion as QM, it gets automatically added to the core QM region and the reduced QM/MM calculation now includes the ion resulting in a QM calculation for it. The extended region is however correct.</div><div><br></div><div>The relevant part of the input I'm currently using looks something like this:</div><div><br></div><div><div> &QMMM</div><div> &QM_KIND K</div><div> MM_INDEX 3001</div><div> &END QM_KIND</div><div> &FORCE_MIXING</div><div> R_CORE 0 0</div><div> R_QM 3.7 4.1</div><div> R_BUF 4.0 4.4<br></div><div> ...</div><div> &END FORCE_MIXING</div><div> ...</div><div> &END QMMM</div></div></div>
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