I am trying to simulate contact angle of water on a quartz slab using LAMMPS. I have created and equilibriated the quartz slab and the water cluster separately. Now I want to create a composite geometry that has the water cluster placed on the quartz. For that I wrote a Python script that modifies the output trajectory files by bringing the COMs of both the geometries to (0,0,0) and then puts the water cluster on the slab by adjusting the z coordinates. By that does not work as LAMMPS gives an "Out of range atoms error". Is there any other way/software with which this composite geometry can be created ?
Have a look at https://www.youtube.com/watch?v=o8ZBgtXbMZ4
https://www.youtube.com/watch?v=oMKNMmzj-V4
https://www.researchgate.net/post/How_can_i_add_two_different_simulation_cells_in_a_separate_simulation_using_read_dump_command_in_lammps
Here is some kind of approach
https://lammps.sandia.gov/prepost.html#builders
- Badges
- Science topic
- Similar topics
- Computer Communications (Networks)
- Simulators