Dear lammps users,
I am doing a simulation of beam bending. I want to know which ensemble nve or nvt is used for bending simulation? And boundary conditions?
Hi @Long_zhou – you may want to re-post your question within the LAMMPS community, as they will probably provide better advice on this topic. See below:
I moved it over to LAMMPS general discussion.
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You have to provide some more details, perhaps a schematic diagram of the kind of manipulation and size/shape/configuration or beam that you want to bend and how. What kind of a system size (experimentally) are you looking at. Do you have some previous publication that you are trying to follow?
In the statistical mechanical view, you will not be in any of those ensembles. If you mean to ask whether you should be using fix nvt or fix nve, then the answer is (as it is so often in research): it depends. most likely you will want to use fix nve after you have prepared and properly equilibrated your system with fix nvt and/or other means.
Again, the answer has to be “it depends”.
Axel.