Hi
I could really use some help with something basic. I want to do a
potential of mean force calculation above a mineral surface. In the
attached input I have successfully constrained my adsorbing atom to a
plane and fixed one atom of the slab to keep it fixed. I just need to
get the outputted values from fix 3 (planeforce) to average and print to
my output file.
Any advice on what to relpace the commented line with would be much
appreciated.
than you all very much
matthew wander
WSU chemistry
# silia adsorption of Na PMF calculation
units real
dimension 3
boundary p p p
atom_style full
pair_style lj/cut/coul/long 10.97
pair_modify mix arithmetic
bond_style harmonic
angle_style harmonic
dihedral_style none
improper_style none
kspace_style ewald 0.0001
read_data pmf.data
neighbor 2.0 bin
neigh_modify check yes
timestep 1.0
run_style verlet