Are there any standalone open source software codes available for periodic polarizable QM/MM embedding MD simulations? In my knowledge, CP2K only has the option for electrostatic embedding and other software such as GROMACS or CHARMM require coupling with Gaussian or ORCA electronic structure codes. Non-periodic implementations are also welcome but I am looking for periodic implementations.

  • $\begingroup$ My +1 brought you to 1000+ points :) Based on reading the question it looked like there was a slight difference between the question's body and the title. Is the question specifically for "periodic" polarizable QM/MM embedding? I changed the title to reflect that, since it looked to be the case based on the body of the question. $\endgroup$ Dec 7 '20 at 18:09
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    $\begingroup$ @NikeDattani Thanks :). Yes, my priority is for periodic implementations, but non periodic implementations are also welcome. $\endgroup$
    – mykd
    Dec 7 '20 at 18:28
  • $\begingroup$ the polarizable part is tricky. Maybe your best bet is to look at QM/QM' (quantum mechanics,quantum mechanics) methods with point charge embedding. These have infinite long range electrostatic interactions thanks to Ewald summation and also are polarizable thanks to the QM' $\endgroup$
    – Cody Aldaz
    Dec 7 '20 at 21:49
  • $\begingroup$ I have heard that NWChem can do QM/MM and also periodic boundary conditions. However, I don't know if NWChem can use polarizable forcefields. If you really need that then you can probably use QM/semi-empirical via the ONIOM module. $\endgroup$
    – S R Maiti
    Mar 26 at 15:14
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    $\begingroup$ @mykd Does it have to be open-source (e.g. because you need to see the source code), or is it enough for it to just be free of license fees? $\endgroup$ Jun 22 at 1:04

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