Dear lammps users,
I want to simulate nanoparticles with NPT, and so the particle was placed in a large simulation box to maintain Periodic Boundary Condition. Now my question is whether the values of xhi xlo yhi ylo zhi zlo in data file should be much larger than the min/max extent of atoms, and meanwhile the boundary should be set as p p p. I’m not sure whether this doing is right. If so, whether it would uses more memory than before. Thanks in advance.
Graduate in Electrochemistry
College of Chemistry and Molecular Science
Wuhan University,430072,Hubei Province,China