Hello everybody. I would be really thankful if you help me with this error encountered during the LAMMPS run for calculating and saving the data of RDF between a pair of atoms. I’ve made sure that the “compute rdf” command works fine but the problem stands for the fix ave/time which records the RDF data. I used 100 and 100 as Nevery and Nfreq respectively but the run stopped and …

I using metal units for SW potential but its energy i need in Kcal/mole. how to change energy units to kcal/mole without changing whole unit to real. 2 posts - 2 participants Read full topic

I want to decrease and decrease atom radius during simulation.I used fix adapt command for that even after correct syntax it is showing me error. variable radius equal ramp(2.0951,1.0000) fix 6 pr adapt 10 atom diameter v_radius ERROR ERROR: Fix adapt requires atom attribute diameter (src/fix_adapt.cpp:453) Could anyone tell me how to fix this. lammps file is here SiBat…

Dear LAMMPS users, I’m not exactly sure of where to post this and that’s why I’m posting in the general discussion. So, I’m studying anisotropic diffusion of the COM of an organic molecule and as a result need to convert the COM in the world frame to body frame. My understanding is that compute com/chunk calculates in world frame, but I can’t find a compute in LAMMPS that does thi…