I am trying to run dynamics of bulk Teflon (the unit cell contains 54 -20mers) at 300K.* The system was built in Cerius2 and equilibrated there using the Jang et al forcefield. I then converted the .bgf file and force field to LAMMPS compatible ‘in’ and ‘data’ files. These files had to be modified slightly (pair_style and dihedral_style). I am attaching below my e-mail the ‘in’ file and the header of the ‘data’ file.
I then compared the single point energies in Cerius2 and LAMMPS and they agreed well for bond and angle energies…
in.rtf (6.4 KB)
data_head.rtf (1.14 KB)