Steve,
I want to mode Carbon & Silicon interactions in lammps using a force field like PCFF or COMPASS. But, i am not sure where i can get the parameters for these materials.
Can u please help me wiht dat?
Ajit
From the literature.
Steve
See the work of Huai Sun…
COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds
AB INITIO CALCULATIONS AND FORCE FIELD DEVELOPMENT FOR COMPUTER SIMULATION OF POLYSILANES
See his work for PCFF also…
Thanks,
Navdeep