Dear all,
I want to simulate the flow of water in the carbon nanotube. In my model, there are some water and a CNT. The tip4p water model in lammps was adopted and the pppm/tip4p algorithm is used to compute the long coulombic interactions. However, in lammps, the periodic boundary must be applied to all the three directions, and I want to use the periodic boundary only in the axial direction. Is there any way to use the pppm or ewald algorithm with one-dimensional periodic boundary?
Most appreciate for your help
Thanks
Ye
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No, LAMMPS does 3d and 2d PPPM (see the kspace_modify slab command),
but you'd have to modify the code to do 1d.
Steve