Dear LAMMPS developers,
I would like to carry out MD simulation for the exfoliation of MoS2 in CH3OH solvent. I have prepared separately CH3OH and MOS2 data file from equilibration steps through MD ran separately by LAMMPS.
I created a free volume to accommodate MOS2 within CH3OH by using delete_atom command.
Next, I have two data files (MoS2 as atom id 1 and 2) CH3OH (atom id 1 2 3). I need to read two data files in a single input script using read_data command. I am facing problem to reset atom id as Mo S S C H O = 1 2 3 4 5 6.
Please suggest me appropriate commend to reset atom ids.
sample script is as given below
units real
boundary p p p
atom_style full
read_data LAMMPS_MoS2_2.data
read_data data.METHANOL add append IDoffset 3
pair_style reax/c lmp_control checkqeq no
pair_coeff * * ffield_MoS2 Mo S S C O H
Thanks
Dear LAMMPS developers,
I would like to carry out MD simulation for the exfoliation of MoS2 in CH3OH solvent. I have prepared separately CH3OH and MOS2 data file from equilibration steps through MD ran separately by LAMMPS.
I created a free volume to accommodate MOS2 within CH3OH by using delete_atom command.
Next, I have two data files (MoS2 as atom id 1 and 2) CH3OH (atom id 1 2 3). I need to read two data files in a single input script using read_data command. I am facing problem to reset atom id as Mo S S C H O = 1 2 3 4 5 6.
Please suggest me appropriate commend to reset atom ids.
you need to reserve space for additional atom types when reading the first data file. one the simulation box is created (which is implicit in read_data), the number of atom types and various other settings are locked in and cannot be changed. thus the need to reserve space for additional types and storage for per-atom properties (atoms, bonds, angles, dihedrals, special atoms etc.)
for details please re-read the (extensive) read_data documentation and particularly the paragraph starting with:
The {extra} keywords can only be used the first time the read_data
command is used. They are useful if you intend to add new atom, bond,
angle, etc types later with additional read_data commands. This is
because the maximum number of allowed atom, bond, angle, etc types is
set by LAMMPS when the system is first initialized
axel.
1 Like