Dear All,
We want to develop the force field of some working fluids by fitting the parameters of the force field with experiment data during molecular simulation running process. Anyone who has such experience please let me know if we can make use of lammps to achieve such aim.
Thanks!
Regards,
Guanjia.
Which force field do you have in mind? LAMMPS does not have a fix or compute that automatically fits force field parameters, but how most people use LAMMPS to fit force fields is to use a driver code that feeds the input structures and varying parameters into LAMMPS, have LAMMPS return single point energy/force, and use this information to minimize the object function of least-squares fit.
Ray