I have a question about using NPT for water confined between graphene layers .
Actually I can’t understand How they use NPT for these systems because with NPT system’s pressure goes well but I think there is no control on water molecules confined between graphene layers !
I have a question about using NPT for water confined between graphene layers
.
Actually I can't understand How they use NPT for these systems because with
NPT system's pressure goes well but I think there is no control on water
molecules confined between graphene layers !
what do you mean by "no control on water molecules"?
Dear Axel ,
Thanks for your reply .
i used two graphene layers and water molecules confined between them , and I tried " NPT anisio " and also " NPT x and y " and I used high pressure ( ~2GPa )
System’s pressure goes well but water molecules don’t stay between graphene layers and they come out !
I sent an Email to them but they did not answer !
Regards,
Dear Axel ,
Thanks for your reply .
i used two graphene layers and water molecules confined between them , and I
tried " NPT anisio " and also " NPT x and y " and I used high pressure (
~2GPa )
System's pressure goes well but water molecules don't stay between graphene
layers and they come out !
LAMMPS does (very literally) what you tell it to do. if it doesn't do
what you expect, perhaps you haven't told LAMMPS correctly.
I sent an Email to them but they did not answer !
but it is not the job of the lammps-users mailing list to fill in for
people that don't answer questions about their research. the same goes
if you have trouble realizing your research project. that should be
primarily the concern of your adviser. if people on this list
volunteer advice then all the better, but what you are asking about
is primarily about how to realize your research and not how LAMMPS
works.