[lammps-users] about read_data?

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

Having a big empty box will use some memory for neighbor bins, but not a lot
unless it is a huge box. I assume you want to shrink it rapidly via NPT to
shrink-wrap your system, so that should be fine.