Here is the input #-----initialization----- units metal dimension 3 boundary f f f atom_style atomic read_restart restart_nt-Cu_sametemp_600000.restart #-----mass----- mass 1 63.55 mass 2 63.55 mass 3 12.0096 #carbon mass (amu) #------ force field ------ pair_style hybrid eam/alloy tersoff lj/cut 3.615 pair_coeff * * eam/alloy Cu_zhou.eam.alloy Cu Cu…

Hello,everyone, I’m modeling hexane friction confined in two iron oxide slabs.The hexane is dragged by slab.The C-H bond is constrained by fix/shake command. when I want to compute the temperature of hexane fluid by compute/temp profile, the number of bins becomes a problem for me. Will the accuracy of computed temperature increase with the number of bins? Any advice will be appre…

Dear All, I am a beginner with Lammps and want to calculate a friction coefficient for a carbon nanotube (CNT) filled with water. To do this, it needs to compute the autocorrelation of total tangential force acting along the axial direction of the CNT. Hereby, my question is here: how is possible to compute total tangential force acting along the axial direction of CNT filled wi…

units metal dimension 3 boundary p p p atom_style atomic variable a equal 5.431 variable t equal 1800.0 lattice custom $a & a1 1.0 0.0 0.0 & a2 0.0 1.0 0.0 & a3 0.0 0.0 1.0 & basis 0.5 0.5 0.0 & basis 0.0 0.5 0.5 & basis 0.5 0.0 0.5 & basis 0.25 0.25 0.25 & basis 0.25 0.75 0.75 & basis 0.75 0.25 0.75 & basis 0.75 0.7…

I want to use LAMMPS to simulate certain properties of a composite. Let’s say the composite is comprised of Ti3C2 and ZnO. But I’m not sure how to create the structure (data file) of the composite. The point I’m struggling is, I can’t understand how composites form at the very atomic level. If I create a simulation box and place Ti3C2 and ZnO randomly in the simulation box, will it…

I would like to compare the experimental bonding energy between slabs of the same material for different slab distance using LAMMPs. How do I set this up in LAMMPS? Is it reasonable to use PBC in all directions since the experimental interface width in x and y direction is finite. Also, do I need to specify a different FF for the interface? 1 post - 1 participant …