Hi lammps users, I have a system including a sphere (392 atoms) and a membrane, I want to cross the sphere thorough the membrane and i used fix rigid/nvt for the sphere, and during relaxation, the sphere never reaches the desired temperature which is 300k, and here is a part of my code about rigid.
velocity nanoparticle create 310.0 4928459
fix rg nanoparticle rigid/nve molecule
run 0
velocity nanoparticle scale 310.0
thanks in advance
using a different e-mail address doesn’t change the science or your understanding of it.
you are still asking the same question, are running the same system, and the answer is still the same.
axel.
thanks and you are right but i know the science and by using fix nvt it reaches the desired temp but with rigid/nvt it does not . and the problem is that i want to see if the temp and temp/com have the same value so i can use smd without any modification.
but you are wrong. you don’t understand the science. there is a huge difference if you have a system with 1176 degrees of freedom or 6. whether. on top of that, your motivation makes no sense either. as i now mentioned multiple times. these are straightforward statistical mechanics considerations that you are neglecting.
please keep in mind, i am not telling you this out of spite. there is not “do this and it will be fine” kind of answer, because you are approaching your project from the wrong way, are worrying about something that is of no relevance, but are at the same time are displaying conceptual shortcomings that can seriously undermine the value of your work. in short, i don’t want you to waste your time (or anybody here on the mailing list). but to get over it, you do have to spend some time updating your fundamental understanding of stat mech.
please note that asking for advice but then rejecting it, because you don’t like it, is something that i personally consider quite inconsiderate.
and since you are not showing any indication of changing you ways, i will add you to my “straight-to-trash” e-mail filter, so that you won’t be bothered in the future with advice from me you don’t like. of course, i won’t be able to respond to good and reasonable inquiries either.
have a nice day,
axel.