Hello everyone,
I am using " pair_style hybrid soft " for the equilibrium part, because some of my atoms are initially quite close to each other. I want to use the soft pair style to adjust them to proper distance. After this, I want to use other pair styles for the NEMD part. I checked the pair_modify, but it looks to me that only parameters for currently defined pair styles can be changed with this command. Neither did I find answer in the mailing list.
Is it possible to change/replace a current pair_style with another one?
Thanks for help.
As the system are in equlibrium initially, would it be easier to optimize the geometry using some appropriate classical force field? I donot know if this works, just a piece of my thought.
Hello everyone,
I am using " pair_style hybrid soft " for the equilibrium part, because some
of my atoms are initially quite close to each other. I want to use the soft
pair style to adjust them to proper distance. After this, I want to use
other pair styles for the NEMD part. I checked the pair_modify, but it looks
to me that only parameters for currently defined pair styles can be changed
with this command. Neither did I find answer in the mailing list.
Is it possible to change/replace a current pair_style with another one?
yes! you can do this by simply issuing the pair_style command multiple
times. please see the "micelle" example in the LAMMPS distribution for
a demonstration.
axel.
Thanks. That’s quite easy. Now problem solved.