Hi everybody
I simulated [BMIM][PF6] (Ionic liquid),with LAMMPS for calculating
density,but conclusion of my simulation is not good and don't match
with experimental data very well,I create my data file with PACKMOL
and VMD,and my this in my inpute file
Hi everybody
I simulated [BMIM][PF6] (Ionic liquid),with LAMMPS for calculating
density,but conclusion of my simulation is not good and don't match
with experimental data very well,I create my data file with PACKMOL
and VMD,and my this in my inpute file
[...]
Whate is wrong?
there are two problems with your inquiry:
1) you are asking the wrong question.
rather than looking to reproducing "experimental data" (which data
particularly? there are many ways to characterize a liquid) you should
first look to reproduce other simulation data from the publication
that documents the force field parameters that you are using.
2) you are asking in the wrong forum:
what you are asking about is a question of science and thus you should
discuss this with your adviser or whoever your adviser
delegates/recommends you to discuss details of your research work.
LAMMPS will do what you ask it to do, but it doesn't have any
knowledge whether these are meaningful parameters and match the
science of what you want to model. that is your responsibility.
axel.