Dear Oliviero, Good to know. I also started to use Environ, so I will try to use a mixed explicit - implicit solvation model. Thanks a lo and bests regards, Mauro.
Il sab 27 giu 2020, 01:07 Andreussi, Oliviero <[email protected]> ha scritto: > Hi Mauro, > > Environ has the possibility to define a confining potential (keyword > env_confine, only available in Environ 1.1). Although this feature was > added for other purposes, we found that it helps keeping solvent molecules > on the surface of a slab, without adding too much of a constraint. As you > know, Environ is not compatible with ESM, but it should allow similar > simulations of charged surfaces in electrolyte media. > > Best, > > Oliviero Andreussi > Department of Physics > University of North Texas > www.materialab.org > > On Jun 26, 2020, at 5:58 PM, Mauro Sgroi <[email protected]> > wrote: > > > Dear all, > I'm trying to simulate the interface between a charged doped graphene > layer and a liquid electrolyte. > I would like to treat the solvent explicitly. So I should place some > molecules of the solvent in the vacuum region of my slab model. > I've seen that with the OpenMX code it is possible to use the ESM method > and define a potential to confine the liquid in a certain portion of the > space between periodic images of the substrate. This prevents the liquid > filling all the vacuum space of the supercell during MD. > > Here is an explicative figure: > http://www.openmx-square.org/openmx_man3.7/node118.html > <https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.openmx-square.org%2Fopenmx_man3.7%2Fnode118.html&data=02%7C01%7Coliviero.andreussi%40unt.edu%7Ce629d94e0041405af89e08d81a246595%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637288090952975915&sdata=rGmUkDZbaQXtQrzhOC4Y6qUf7dZYo1kaPjQ38B3q2HQ%3D&reserved=0> > > Is something similar implemented in Quantum Espresso? > Or is it possible to obtain it using constraints on the coordinates? > > Thanks a lot in advance and best regards, > Mauro Sgroi. > Centro Ricerche FIAT. > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX ( > https://nam04.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Coliviero.andreussi%40unt.edu%7Ce629d94e0041405af89e08d81a246595%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637288090953005900&sdata=VWiNYdvUmdHuT4mx0lbIIGAD5epq76EPDC4xAxTJdDQ%3D&reserved=0 > ) > users mailing list [email protected] > > https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Coliviero.andreussi%40unt.edu%7Ce629d94e0041405af89e08d81a246595%7C70de199207c6480fa318a1afcba03983%7C0%7C0%7C637288090953005900&sdata=VfcWIKJjgADsLshnSJoV634V0yM6OcBZYie1IZ2x8g4%3D&reserved=0 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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