Implicit water reservoir

LAMMPS LAMMPS Mailing List Mirror
1

Hi,

I’m using LAMMPS to simulate a pbc polyelectrolyte gel in equilibrium with water (coarse grained charged polymer, explicit counterions and implicit solvent). I’m using a LJ units and the following fix

fix 1 all npt temp 1.0 1.0 1.0 iso 0.0 0.0 1000.0

Am I right in thinking that the target pressure of 0.0 would represent zero osmotic pressure? I’m using dielectric 1.0.

Yours

Sam

2

Hi,

I'm using LAMMPS to simulate a pbc polyelectrolyte gel in equilibrium with
water (coarse grained charged polymer, explicit counterions and implicit
solvent). I'm using a LJ units and the following fix

fix 1 all npt temp 1.0 1.0 1.0 iso 0.0 0.0 1000.0

Am I right in thinking that the target pressure of 0.0 would represent zero
osmotic pressure? I'm using dielectric 1.0.

fix npt doesn't care about what your model is.

it compares the actual computed pressure with
the desired target pressure and then modifies
your time integration slightly so that your system
moves toward the target. nothing less, nothing more.

axel.