hello everyone
I’m calculating water surface tension for different temperatures with lammps. first i use npt ensemble and acquire a slap of water in 300k and 1 bar condition then i use the change box command and put this layer in a box with to vacuum sides and i run nvt ensemble for near 1.5 ns. but when i calculate the surface tension from virial equation i see a lot of fluctuation in surface tension even when i use long averaging time. I compared my simulation methods to previous studies but haven’t found the reason. I would be glad if anyone can help. here is the input file and the spce model is used in simulation.
ali
surfacetension.txt (2.52 KB)
hello everyone
I'm calculating water surface tension for different temperatures with
lammps. first i use npt ensemble and acquire a slap of water in 300k and 1
bar condition then i use the change box command and put this layer in a box
with to vacuum sides and i run nvt ensemble for near 1.5 ns. but when i
calculate the surface tension from virial equation i see a lot of
fluctuation in surface tension even when i use long averaging time. I
compared my simulation methods to previous studies but haven't found the
reason. I would be glad if anyone can help. here is the input file and the
spce model is used in simulation.
you are now the third person in a short time to whom i need to
explain, that a mailing list for a simulation software is no
classroom, no place to have people verify and correct your inputs and
particularly train and advise you in how to do your simulations.
please discuss with your adviser/supervisor and (senior, more
experienced) colleagues.
thanks for your understanding,
axel.