Dear lammps community,
I need to calculate the pressure in a specific sub-volume of my simulation box or at least the pressure profile of my sample.
However, as reported in the commands documentation, stress/atom does not take into account Coulombic interactions and I have to work with SPC/E water.
Do you have news about this feature development?
Thank you in advance
Davide Vanzo
This has been discussed in the mail list before.
We are not waiting to implement it. We are waiting
for insight from someone as to how to even
calculate per-atom energy or stress in llong-range
K-space PPPM. Maybe you know how?
Steve
This has been discussed in the mail list before.
We are not waiting to implement it. We are waiting
for insight from someone as to how to even
calculate per-atom energy or stress in llong-range
K-space PPPM. Maybe you know how?
probably the best way to get this kind of information
would be to first run an MD with PPPM as usual and
then convert the resulting trajectory into individual
snapshots (that have to include velocities) and then
compute per atom stress just with a long cutoff.
how long that cutoff would have to be, needs to be
determined empirically.
perhaps writing a "rerun" option would be needed,
or perhaps it can be implemented via the python
interface?
cheers,
axel.