I am trying to eventually simulate nitrogen molecules impinging on a substrate using reax potential. For now, I am trying to make the data file for nitrogen molecule and I wrote a simple input script just to read it. However, I keep getting errors.
Does it matter if the mass is specified in the input file or in the molecule data file?
If I read the substrate co-ordinates using the read_data command, the mass is specified there with atom-ID ‘1’. If I later use the molecule command, since it atom is nitrogen, do I specify the atom id as ‘2’ in the molecule file?
3)Since I am using reax potential, do I need to specify bonds in the molecule file?
- In the lammps documentation for molecule data file, this is given
- one line per bond
- line syntax: ID type atom1 atom2
- type = bond type (1-Nbondtype)
- atom1,atom2 = IDs of atoms in bond
here, does type mean 1 for single bond, 2 for double bond and 3 for triple bond?
I am attaching my data and in* file. I get the error ‘Unexpected end of molecule file’ right now. I hope someone would please let me know what I am missing.
in.sputter (300 Bytes)
nitrogen.dat (123 Bytes)