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Dear Chase,IMHO there are two ways to do that:(i) use THERMOSTAT/DEFINE_REGION to thermostat your surface. However, in thatcase you have to specify SUBSYS/VELOCITIES to assign the velocities of yourmolecule by hand or restarting them …(ii) Use MD/THERMAL_REGION/DEFINE_REGION, to define the surface AND yourmolecule, as well as their respective temeratures. However, this way you can onlyspecify LAGEVIN for the surface and NVE for the molecule, which should be good enough.Cheers,Thomas
Am 05.01.2020 um 16:50 schrieb MD Simulation <mdsimula...@gmail.com>:
Hi,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.I see in the MD/THERMOSTAT section, there is a keyword REGION...is this what I would want to do?If anyone has some ideas, I would appreciate it!Thanks for the help,Chase--
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