<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">Nope, this has nothing to do with that, it is to specifies to how many <div class="">degrees of freedom the thermostat is coupled. If I recall it correctly </div><div class="">GLOBAL means 3 DOF of the whole system and MASSIVE to all </div><div class="">3N DOF. MOLECULE should be 3 per molecule, which for a QS </div><div class="">calculations, where a molecule is identical to an atom shouldn’t be </div><div class="">much different from MASSIVE. I personally don’t see any reason for </div><div class="">GLOBAL anymore and always use MASSIVE and control if I would </div><div class="">like to access dynamic or mere static equilibrium properties via the </div><div class="">corresponding time constant. </div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas</div><div class=""><div class=""><br class=""><div class=""><div><blockquote type="cite" class=""><div class="">Am 06.01.2020 um 11:42 schrieb MD Simulation <<a href="mailto:mdsimula...@gmail.com" class="">mdsimula...@gmail.com</a>>:</div><br class="Apple-interchange-newline"><div class=""><div dir="ltr" class="">Thanks Thomas!<div class=""><br class=""></div><div class="">What setting would I use for MD/THERMOSTAT/REGION? Would it still be GLOBAL or would it be MOLECULE?<br class=""><div class=""><br class="">On Monday, January 6, 2020 at 4:56:14 AM UTC-5, tkuehne wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div style="word-wrap:break-word" class="">Dear Chase, <div class=""><br class=""></div><div class="">IMHO there are two ways to do that: </div><div class="">(i) use THERMOSTAT/DEFINE_REGION to thermostat your surface. However, in that </div><div class="">case you have to specify SUBSYS/VELOCITIES to assign the velocities of your </div><div class="">molecule by hand or restarting them … </div><div class="">(ii) Use MD/THERMAL_REGION/DEFINE_<wbr class="">REGION, to define the surface AND your </div><div class="">molecule, as well as their respective temeratures. However, this way you can only </div><div class="">specify LAGEVIN for the surface and NVE for the molecule, which should be good enough. </div><div class=""><br class=""></div><div class="">Cheers, </div><div class="">Thomas</div><div class=""><br class=""><div class=""><blockquote type="cite" class=""><div class="">Am 05.01.2020 um 16:50 schrieb MD Simulation <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="2RU6bxmnBwAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;" class="">mdsi...@gmail.com</a>>:</div><br class=""><div class=""><div dir="ltr" class="">Hi,<div class=""><br class=""></div><div class="">I need to run a simulation of a molecule being shot at a surface. I'd like to do two things: 1) thermostat the surface and 2) assign a specific velocity to the small molecule.</div><div class=""><br class=""></div><div class="">I see in the MD/THERMOSTAT section, there is a keyword REGION...is this what I would want to do?</div><div class=""><br class=""></div><div class="">If anyone has some ideas, I would appreciate it! </div><div class=""><br class=""></div><div class="">Thanks for the help,</div><div class="">Chase</div></div><div class=""><br class=""></div>
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