Dear All,
I am using moltemplate to create the data file for use in a simulation with reactive force fields (reaxFF). After comparing the data file I created to the one provided in LAMMPS examples, I noticed that I should not have “molecule id” or “molID” in my data file. I am not sure if I can create such a data file using moltemplate directly. I can, of course, modify the data file by writing a simple program or using excel to remove all molID entries, but I wanted to know if there is a way to do it directly from moltemplate. Any help is much appreciated!
Thank you,
Ankit Verma
Dear All,
I am using moltemplate to create the data file for use in a simulation with reactive force fields (reaxFF). After comparing the data file I created to the one provided in LAMMPS examples, I noticed that I should not have “molecule id” or “molID” in my data file. I am not sure if I can create such a data file using moltemplate directly. I can, of course, modify the data file by writing a simple program or using excel to remove all molID entries, but I wanted to know if there is a way to do it directly from moltemplate. Any help is much appreciated!
Don’t worry about the molecule id. It is just a label anyway. No need to process the data file. It is vital, however to make sure you have no bonds, angles or dihedrals defined, or you have to set the special_bonds flag to 1.0 1.0 1.0 for lj/coul
Axel
1 Like
ReaxFF requires that the atom_style includes charge. The ReaxFF examples in examples/reax accomplish this using atom_style charge, but atom_style full also works, and that should allow LAMMPS to read your moltemplate data file. As Axel said, make sure to remove any bonding information from that file, as the pair_style reax and reax/c handle the bonded interactions.