Dear All
I want to identify the dynamics of the molecules at the interface of the liquid water interface for which I did the
simulation and defined the region around interface as the block ,region myRegion block 0.0 0.0 0.0 3.0 3.0 3.0 units box
Now I want to make a dynamic group which stores the molecule in the block corresponding to the interface.
However there seems to be an error which I am unable to resolve , it is “ERROR :illegal group command”
The input file details are given below for your kind consideration
dimension 3
units real
boundary p p p
kspace_style ewald 1.0e-4
kspace_modify order 3
atom_style full
pair_style lj/cut/coul/long 15.0
bond_style harmonic
angle_style harmonic
pair_modify mix arithmetic
newton off
read_data water-256.data
group oxy type 1
group hyd type 2
group wtr type 1 2
region myRegion block 10.0 10.0 10.0 12.0 12.0 12.0 units box
group mine dynamic all region myRegion every 100
neighbor 3.0 bin
neigh_modify delay 0 every 1 one 6000
minimize 1.0e-4 1.0e-6 100 1000
fix 1 wtr shake 0.0001 20 0 t 1 2 a 1 b 1
fix 2 all nvt temp 300.0 300.0 100.0
timestep 1.00
thermo 10000
thermo_style custom step pe ke etotal temp press vol
restart 5000 z.restart
dump 2 all custom 10 z1.output.dump id type x y z
dump 3 all custom 10 z2.output.dump id type fx fy fz
run 100000
Regards
DeepaK Ojha
School Of Chemistry
“Selfishness is not living as one wishes to live, it is asking others to live as one wishes to live”