Hi everyone, In the eff package, I modified the code to add separate thermostats for the translation motion of electrons and nucleis. However, the electrons have a radial motion. I want to add a thermostat for it. Should I add a new fix and a new compute_temp file to the package? Regards Zhou 1 post - 1 participant Read full topic

I am developing a new fix, say fix custom_force, that adds forces on atoms. For that I need to store some atom attributes which I do by using fix property/atom within my fix custom_force. Now I also have to add and delete atoms and need to write a new fix, say fix add_delete, that does that based on certain criteria. My question is once I delete and add atoms (i.e. change the total…

Hello LAMMPS users, I want to simulate the DNA damage process under X or gamma ray. And the X or gamma ray is essentially a kind of electromagnetic waves. I wonder if LAMMPS can simulate such processes？ Thank you in advance for your response. Best Regards. 1 post - 1 participant Read full topic

Dear all, I am working on a coarse-grained system and trying to dynamically add dihedral angles using ‘fix bond/react’. Seems that there are a few issues due to the random distribution of certain particles which need to form dihedrals based on proximity within a specific distance. The main issue is specifying these dynamic dihedrals, as our system doesn’t allow us to predict whic…

Hello everyone, I am applying uniaxial deformation along the z-axis. I am doing one simulation with tensile deformation and another one with compressive deformation. I am outputting pzz, which is positive for compression and negative for tension. Until now, everything is normal. BUT when I output the stress per atom in my dump files, c_1[3] is negative for all atoms both for tensi…