Hi LAMMPS developers,
There may be an error in pair_gromacs. I advise you check it. Because I push a rigid to a bilayer and use compute_group/group command to calculate the interactions of rigid and bilayer. There exists a strange resultes of energy and force.
- I do not know the c_fff is right, because manual points that " If c_ID[N] is used, then N must be an index from 1-M where M is the length of the vector calculated by the compute." , But if we use c_fff…C_fff, It give an error " the c_ID is not that long",.
2.The energy is decreased but all the forces of x/y/z is positive when pushing two group closely along z-axis. I mean if the forces is positive, the energy will increase.
- Especially, The result of our simple simulation using LAMMPS is counterintuitive.
compute fff bilayer group/group rigid
thermo_style custom step temp etotal press f_rigd c_fff c_fff c_fff c_fff