Dear Lammps user,
I stuck in the same problem again and again and can not understand what to be done. My system is ZnO, glucose and water. I have used CHARMM ff for glucose and water and reaxff for ZNO. I am getting the error in the 1st pair_coeff command.
The error is: ERROR: Incorrect args for pair coefficients (…/pair_lj_charmm_coul_charmm.cpp:246)
Last command: pair_coeff * * lj/charmm/coul/charmm 100.0 2.0 C C C C C C H H H H H H H H H H H H H H O O O O O O O NULL NULL
My input script is:
REAX potential for ZnOH2 system
…
units real
atom_style charge
read_data out-vmd-chrg.data
pair_style hybrid lj/charmm/coul/charmm 8.0 10.0 reax/c NULL lj/cut/coul/cut 10.0
pair_coeff * * lj/charmm/coul/charmm 100.0 2.0 C C C C C C H H &
H H H H H H H H H H H H O O O O O O O NULL NULL
pair_coeff * * reax/c ffield.reax.ZnOH O Zn
pair_coeff *18 19 lj/cut/coul/cut 1.0 1.0
pair_coeff *18 20 lj/cut/coul/cut 1.0 1.0
pair_coeff *18 21 lj/cut/coul/cut 1.0 1.0
pair_coeff *18 28 lj/cut/coul/cut 1.0 1.0
pair_coeff *18 29 lj/cut/coul/cut 1.0 1.0
neighbor 2 bin
neigh_modify every 2 delay 10 check yes page 100000
dump 1 all xyz 10 file2.xyz
dump_modify 1 element C C C C C C H H H H H H H H H H H H O O O O O O
minimize 1.0e-10 1.0e-10 10000 10000
and the masses are arranged in the following way in my data file:
Masses
1 12.011000 # C1 of glucose
2 12.011000 # C2 ‘’
3 12.011000 # C3 ‘’
4 12.011000 # C4 ‘’
5 12.011000 # C5 ‘’
6 12.011000 # C6 ‘’
7 1.008000 # H1 ‘’
8 1.008000 # H1o ‘’
9 1.008000 # H2 ‘’
10 1.008000 # H2o ‘’
11 1.008000 # H3 ‘’
12 1.008000 # H3o ‘’
13 1.008000 # H4 ‘’
14 1.008000 # H4o ‘’
15 1.008000 # H5 ‘’
16 1.008000 # H6R ‘’
17 1.008000 # H6S ‘’
18 1.008000 # H6o ‘’
19 1.008000 # HW1 of water
20 1.008000 # HW2 of water
21 15.999000 # O of water
22 15.999000 # O1h of glucose
23 15.999000 # O2h ‘’
24 15.999000 # O3h ‘’
25 15.999000 # O4h ‘’
26 15.999000 # O6h ‘’
27 15.999000 # OR ‘’
28 15.999000 # OW of ZNO
29 12.000000 # Zn of ZNO
With regards
Sasthi