Hello, I have a Lammps program that is supposed to displace a user inputted number of random atoms in a given cell into random positions using the displace_atoms command and then minimize its energy. The program is then looped as many times as the user wishes. When the program is run with a small number of these loops, the program runs without problems. However, when I input a lar…

Hi all. Is there a way to (very last minute) follow the upcoming lammps workshop and symposium? Or will there be recordings available? Thanks, -Alex 1 post - 1 participant Read full topic

Dear LAMMPS users, I am trying to simulate a single polymer in extensional flow, using UEF package the polymer will get destroyed. Is there any way that I can use boundary condition to apply a flow field for a single polymer? Or can I add a flow field term to langevin equation and use langevin dynamics in LAMMPS? Thanks in advance Reyhaneh Farimani 1 post - 1 parti…

I’m working on a model of a particular polymer that was built using moltemplate. But, when I try to simulate it, LAMMPS finds an error already in the data scanning. # ----------------- Atom Definition Section ----------------- read_data "system.data" Reading data file ... orthogonal box = (0.0000000 0.0000000 0.0000000) to (11772.070 11772.070 11772.070) 1 by 1 by 1 MPI proce…

Hello, I’d like to be able to run an energy minimisation where atom type x is held rigid ONLY when it is bonded to atom type y. I have managed to do this in GROMACS, but haven’t found a way to do it in LAMMPS. Any suggestions? Thanks, Greig 2 posts - 2 participants Read full topic

Dear All, I am using the following fix for my simulation: fix 2 Rea2 bond/create/angle 100 1 14 4.0 5 aconstrain 160 180 prob 1 25784 iparam 1 15 jparam 1 13 atype 6 for creating bonds with the constrain of angles. I am sure that each of the type 1 and type 14 atom is bonded with another atom. For example: atom1(type 1) bonds with atoms2(type 7), atom3(type 14) bond with atom4…