Dear LAMMPS users,
When I use the msi2lmp tool to convert .car and .mdf files into data files, is this only suitable for cvff and CFFx force fields? Not suitable for reax force field?
Sincerely,
Yunxuan Xu
Dear LAMMPS users,
When I use the msi2lmp tool to convert .car and .mdf files into data files, is this only suitable for cvff and CFFx force fields? Not suitable for reax force field?
ReaxFF doesn’t need a bond topology and thus the main purpose of msi2lmp, i.e. the translation of the bond topology into the corresponding bond, angle, dihedral, and improper terms and associating atom types with force field parameters, is in no way needed. ReaxFF only needs to know the elements (which is usually different from atom types). In fact, the data file should not have information about bonds and beyond like an .mdf file provides or else you will likely get bogus simulations. all you need to do is to translate the .car file into a simple data file with only coordinates and charges and map atom types to elements.
axel.