Hello everyone,
I am using fix gcmc to add water to CNT. First I use NVT to equilibrate the water already inside CNT. Then I use NVT withc GCMC to add water.
There is a warning, Molecule attributes do not match system attributes (…/molecule.cpp:1386). This warning does not happen when I equilibrate in the very beginning.
I checked my molecule file and found nothing wrong. And my simulation will be stuck in the middle…
However, if I set M in the gcmc command to be 0 (no MC moves), the simulation can run to the end. But the warning is still there.
So what is wrong here?
Thanks.
My gcmc commmand is these two commands.
fix 1 water nvt temp {T} {T} {Tdampn_r} fix addwater water gcmc 1000 1 1000 0 {ransed} ${T} -5.8 1.0 mol one_water region rmc full_energy
Here is my force field settings.
#----------Force field parameters----------
#CNT C=1
#H2O H=2, O=3
pair_style lj/cut/coul/long 12.0 11.0
pair_modify mix arithmetic
bond_style harmonic
angle_style harmonic
kspace_style pppm 1.0e-4
#CNT
#These Lennard-Jones parameters come from
#R. Saito, R. Matsuo, T. Kimura, G. Dresselhaus, M.S. Dresselhaus, Chem Phys Lett, 348:187 (2001)
pair_coeff 1 1 0.068443 3.407 #C-C
#TIP3P water H=2,O=3
pair_coeff 2 2 0.0 0.0 #H-H
pair_coeff 3 3 0.102 3.188 #O-O
pair_coeff 2 3 0.0 0.0 #O-H
bond_coeff 1 450 0.9572 #H-O
angle_coeff 1 55 104.52 #H-O-H
#CNT-H2O
#Specify (C-O interactions). DOI: 10.1021/nl1021046, Nano Lett. 2010, 10, 4067–4073 and
#See Laurent Joly, J. Chem. Phys. 135(21):214705 (2011) for details
pair_coeff 1 2 0.0 0.0 #C-H
pair_coeff 1 3 0.114 3.28 #C-O
The following is my water molecule file.
3 atoms
2 bonds
1 angles
Coords
1 1.550000 1.550000 11.500000
2 1.550000 2.306950 12.085880
3 1.550000 0.793050 12.085880
Types
1 3
2 2
3 2
Charges
1 -0.830
2 0.415
3 0.415
Masses
1 15.9994
2 1.008
3 1.008
Bonds
1 1 1 2
2 1 1 3
Angles
1 1 2 1 3