[lammps-users] 回复:Re: Compute force between certain groups

Hi, Axel
The simulated system consists of a flat slab and a water droplet, and is designed to obtain the contact angle.
What I want is the force distribution of the slab, which requires the interaction forces between the water droplet and slab atoms at given positions.
The data is averaged over 2ns with an interval of 1ps.

Jianbo Wang

The best way to address this from within LAMMPS would be to do a post-processing analysis with the “rerun” command.

Then you can change the pair style to lj/cut/coul/cut, which will speed up processing significantly (each pair of groups will require additional (full) reciprocal space calculations from the kspace style) and allows to simplify the process without affecting the correctness of the trajectory.
you can then use either a suitable customized TALLY compute or do multiple runs with different group definitions to bypass the 32 group limit in LAMMPS.