I recently installed EMC and found the code insight2lammps.pl could be used for generating forcefields using PCFF. These forcefields compare well with those generated using msi2lammps (barring the auto_equivalences, which msi2lammps is known to ignore).
I was wondering if the PCFF force fields generated through EMC framework (using SMILES, Chemistry, Environment etc) is the same as those generated by the insight2lammps.pl code. Currently, I am mainly interested in generating LAMMPS data files using PCFF and using the latest insight2lammps.pl for this purpose seems straight forward. If these two approaches do not produce consistent data files, could you suggest which is the approach better and why?
The outcome for using either insight2lammps.pl or EMC itself solely depends on the class2 force field you use, i.e. if you use the same PCFF version in either case, you should obtain the same typing results.
Please note that the insight2lammps.pl (in essence a Perl version of msi2lmp as provided with the LAMMPS distribution) is currently not being developed further. However, it should reliably convert InsightII .car and .mdf in combination with e.g. PCFF into a usable LAMMPS data file. The InsightII files typically are constructed by the use of Materials Studio, which is proprietary software.
The EMC package on the other hand provides a freeware solution for both typing and building many systems within the convenience of a single EMC Setup .esh script.