Dear all, I was doing the stretch simulation of borophene at 1K in the NPT ensemble, using fix deform command to stretch. The stretching direction is along the zigzag direction. The potential is sw/mod as stated in the papers and LAMMPS manual. In the stretching process of borophene, I observed that the angles around the boron atoms are flattened as shown in the figure. This lead…

Hi LAMMPS, I am trying to minimise the energy for the slightly overlapped system with force - pair_style soft 1.00 pair_modify shift no mix arithmetic Which is cosine potential, and this and its higher derivative vanishes smoothly at the cutoff. I know that zero energy can be active for the system and the forces can be small. Thus, I am using for following minimisation rule -…

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Hello everyone, I am trying to create a simulation box in LAMMPS by merging two data files (one polymer and other graphene). To do so, I first tried to create a simulation box and then use add append command to add the two data files to this box. However I am getting the following error. the protein has the PCFF force field and the graphene uses airebo force field. I would appreci…

I’m interested in using the Thomas-Fermi metallicity model in the ELECTRODE package and wanted to clarify what the voronoi parameter means. In the documentation, the command looks like fix_modify ID tf type length voronoi I understand what everything but the last parameter means. In the source code for the ELECTRODE package I found a reference to this as a reciprocal number densi…