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<div dir="ltr">Hi Mauro, </div>
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<div dir="ltr">Environ has the possibility to define a confining potential <span style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0);">(keyword env_confine, only available in Environ 1.1).</span> 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. </div>
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<div dir="ltr">Best,</div>
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<div dir="ltr">Oliviero Andreussi</div>
<div dir="ltr">Department of Physics</div>
<div dir="ltr">University of North Texas </div>
<div dir="ltr">www.materialab.org</div>
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<blockquote type="cite">On Jun 26, 2020, at 5:58 PM, Mauro Sgroi <maurofrancesco.sgroi@gmail.com> wrote:<br>
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<div dir="ltr">Dear all,
<div>I'm trying to simulate the interface between a charged doped graphene layer and a liquid electrolyte. </div>
<div>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.</div>
<div>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.</div>
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<div>Here is an explicative figure:</div>
<div><a href="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" originalsrc="http://www.openmx-square.org/openmx_man3.7/node118.html" shash="rDTYLPpjbIxRc6FlAgMAjxALl0JIVzPuWK/ybJQF4lhdaE91BhNtopIKzc2z3ncQVx71EvpmEIPxzUl+oABUxfk0NrL3ETFIpWdTpmwYfwO/6/y7QMH5Hzt7WyFQK+Cd/5uWuQBPkKdfJL3e/uvTSJc1T647PAQVX8wdwkOK7U8=">http://www.openmx-square.org/openmx_man3.7/node118.html</a></div>
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<div>Is something similar implemented in Quantum Espresso?</div>
<div>Or is it possible to obtain it using constraints on the coordinates?</div>
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<div>Thanks a lot in advance and best regards,</div>
<div>Mauro Sgroi.</div>
<div>Centro Ricerche FIAT.</div>
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