<div dir="ltr">Thanks Thomas!<div><br></div><div>What setting would I use for MD/THERMOSTAT/REGION?  Would it still be GLOBAL or would it be MOLECULE?<br><div><br>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">Dear Chase, <div><br></div><div>IMHO there are two ways to do that: </div><div>(i) use THERMOSTAT/DEFINE_REGION to thermostat your surface. However, in that </div><div>case you have to specify SUBSYS/VELOCITIES to assign the velocities of your </div><div>molecule by hand or restarting them … </div><div>(ii) Use MD/THERMAL_REGION/DEFINE_<wbr>REGION, to define the surface AND your </div><div>molecule, as well as their respective temeratures. However, this way you can only </div><div>specify LAGEVIN for the surface and NVE for the molecule, which should be good enough. </div><div><br></div><div>Cheers, </div><div>Thomas</div><div><br><div><blockquote type="cite"><div>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;">mdsi...@gmail.com</a>>:</div><br><div><div dir="ltr">Hi,<div><br></div><div>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><br></div><div>I see in the MD/THERMOSTAT section, there is a keyword REGION...is this what I would want to do?</div><div><br></div><div>If anyone has some ideas, I would appreciate it! </div><div><br></div><div>Thanks for the help,</div><div>Chase</div></div><div><br></div>

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