Dear users,
I tried to build and LAMMPS dynamic properties of the “p3ht” polymer.
i use MOLTEMPLATE (which is distributed under LAMMPS) to create my polymer, using GAFF force field parameters. Once i have created the “gaff.lt” file, i created the file “P3HT.lt” which define molecules. then i construct a polymer (“polymer.lt”) by making 7 copies of “Monomer”, rotating and moving each copy. here is an excerpt from “polymer.lt” :
polymer inherits GAFF {
create_var {$mol}
monomers1 = new P3HT #create 7 monomers using a single "new" command
.
.
.
# Now add a list of bonds connecting the carbon atoms (carbons in non-pure aromatic systems) together :
write('Data Bond List') {
$bond:bb1 $atom:monomers[0]/cc $atom:monomers[1]/cc
..
..
..
}
}
but i get an error :
atom "$/atom:polymer[0][0][0]/monomers1/cc1" not defined in "Data Atoms".
This usually happens when the user mistypes one of the names of the
$atoms in either a "Data Atoms" or "Data Bond List" section.
To find out where the mistake occured, search the
"ttree_assignments.txt" file for:
"$/atom:polymer[0][0][0]/monomers1/cc1"
Can you explain to me what the problem is and how I can resolve it?
Thanks in advance,