Hello Akohlmey,
I would like to ask a question regarding the input file you mentioned earlier. Could you please explain why you used “nve” instead of “nvt” for the command “fix 3 flake nve” ? I’m performing a similar type of calculation, so understanding this choice would be very helpful for me.
Thanks,
Ravikant
If you want to understand this you first should explain what your justification is to use fix nvt.
Hello,
First of all thanks for your quick response.
Let me clarify my question. My concern is about the treatment of the flake in this setup. Since the flake is not defined as a rigid body and is therefore free to move in all directions, I would like to understand why a thermostat is not applied to it.
Let me repeat my question: why do you think a thermostat should be applied?
What would be the physical justification for such a choice?
To explain, as a general rule in a simulation one should use features only with a reason. Since you want to add a thermostat, you have to have a reason.
P.S.:
Rigid bodies can also move and rotate in any direction. Only that there is no motion in the frame of the rigid body.