Dear all I try to build a simulation box mixing 1 atome type and a mole cule I write. molecule Gly glycerol_753.txt region mybox block 0 50 0 50 0 30 create_box 4 mybox create_atoms 4 random 50 78913542 mybox overlap 3.0 maxtry 50 create_atoms offset mol Gly random 5 24897364 mybox overlap 3.0 maxtry 50 I read in the manual: type = atom type (1-Ntypes) …

Dear Lammps supporter, I found Morse potential can’t be used with other potential, and error appears like the following: pair_style hybrid rebo morse 11 morse 11 pair_coeff * * rebo CH.rebo C C Reading rebo potential file CH.rebo with DATE: 2018-7-3 pair_coeff 1 2 morse 0.3991 1.579 2.6752 ERROR: Expected integer parameter instead of ‘0.3991’ in input script or …

Dear all, I simulated the radiation damage in CuZr metallic glass with 10 Kev energy. (interatomic potential: mendelev 2007) I used the hybrid/overlay eam/fs zbl with different inner and outer parameters for zbl but in some loops, I got this error: “Atom kinetic energy too high for fix electron/stopping (…/fix_electron_stopping.cpp:178)” inner and outer for example: 0.4 - 2.0 …

We know that T=0K is not allowed for calculating the Nose-Hoover thermostat. Explicitly (fix nvt command — LAMMPS documentation): " For the temp keyword, the final Tstop cannot be 0.0 since it would make the external T = 0.0 at some timestep during the simulation which is not allowed in the Nose/Hoover formulation." Then, what is the lowest temperature we can perform simulations …

Hi everybody, I am student and not that experienced with LAMMPS, so sorry if this question is silly or I missed something in the documentation. I am doing a simulation of Hexanitrostilbene with the ReaxFF force field, based on the files that are given in the LAMMPS examples of reaxff/HNS. My first goal now is to measure the vibrational energy of the molecules, but I’m not sure ho…

Hello to everzone, I am performing a pullout test in a CNT wich is embeded in an epoxz resin. The boundary conditions are periodic in every direcrtion. The box dimentions are given below -21.274592 21.871111 xlo xhi -17.601338 16.840523 ylo yhi -61.149093 59.899780 zlo zhi The pullout direction is z axis (the CNT is aligned in z axis) The commands for pullout and the constr…

Hey everyone, I am trying to simulate a case of a droplet spreading onto a solid wall, with changing contact angles. I have initialized a wall and two LJ-type fluids. Currently, the system is running fine, but my droplet is not spreading onto the surface. I am aware that this spreading behavior comes from the value of epsilon that is chosen between the LJ fluid and the wall, but n…

Hi there! I am running a system of L-serine substrate, using CHARMM force field. During the process of NPT and getting the final results, I have faced the following error: “ERROR on proc 0: Bond atoms 5282 5291 missing on proc 0 at step 2515 (src/ntopo_bond_all.cpp:61) Last command: run 2000000” Could anyone please help me to resolve this issue? In case it is ne…