I’m getting stuck using read_data. I get the following error when reading in the data.chain input file and using the in.chain script. I’ve previously run the simulation using uncharged chains, but now want to charge the system up and have to use atom_style hybrid bond charge (right)? I’ve created some extra atoms and pasted them in a new data.chain file along with the old Atom x,y,z coords and Bond information from the previously uncharged network and I thought that I’d got the Atom style format right e.g.
Atom-ID type x y z mol-ID charge nx ny nz
but I still get the following error during the read-in
ERROR: Incorrect atom format in data file (atom.cpp:594)
Any ideas? Have I missed something about the line style maybe?
PS sorry the data.chain file is rather large…
atom_style hybrid bond charge
pair_style lj/cut/coul/long 10.0
pair_coeff * * 100.0 3.0
bond_coeff * 30.0 1.5 1.0 1.0
neighbor 0.4 bin
neigh_modify every 1 delay 1
fix 1 all nve
fix 2 all langevin 1.0 1.0 10.0 904297
data.chain (870 KB)