Hello all,
I would like to use “fix oneway” command to build a semi-membrane-like boundary. It works well for non-rigid molecules like CO2 and CH4, but not works for rigid molecules like N2 and H2 with three-site models. Could anyone have idea to deal with it?
Thanks in advance
Song Wang
Hello all,
I would like to use “fix oneway” command to build a semi-membrane-like boundary. It works well for non-rigid molecules like CO2 and CH4, but not works for rigid molecules like N2 and H2 with three-site models. Could anyone have idea to deal with it?
that is a tricky problem. you would have to write a version of fix oneway, that is written specifically for rigid bodies. the motion of rigid bodies is handled differently from atoms that are not part of rigid bodies. in the rigid body fixes, the motion is computed for the entire rigid body as translation and rotation, you a rigid body compatible fix oneway, would have to apply its velocity flip to the rigid body data structures instead of individual atoms.
axel.
Do you mean that I have to change the code and write my own version of fix oneway? I never changed any LAMMPs code before, so I don’t know how to do it. Could you please provide more deteals about how to make it?
Thanks a lot,
Song
Axel Kohlmeyer <[email protected]> 于2018年8月25日周六 上午4:24写道：
Do you mean that I have to change the code and write my own version of fix oneway?
yes.
I never changed any LAMMPs code before, so I don’t know how to do it. Could you please provide more deteals about how to make it?