Hello LAMMPS community, I have the following question regarding a GCMC simulation of SPC/E water using the fix gcmc features. In the ~/examples/gcmc directory, the in.gcmc.h2o script certainly runs perfect, however I do notice that when I set the chemical potential (mu) to very small (negative) value (e.g. -200 kcal/mol), the output seems suggest that there is always 1 water molec…

Dear LAMMPS users and developers, I am new to LAMMPS and I have one quick question: I am studying the interaction between a liquid molecule and a solid plate. To equilibrate the system, I did the following: I equilibrated the solid plate alone by fixing the NVT ensemble at 300K, then, I equilibrated the liquid molecule alone by fixing the NVT ensemble at 300K, then, I put the …

Dear All, in the online documentation for “fix neb” (https://docs.lammps.org/fix_neb.html), I read: … During the NEB calculation, the 3N-length vector of interatomic force Fi = -Grad(V) for each replica I is altered. For all intermediate replicas (i.e. for 1 < I < N, except the climbing replica) the force vector becomes: Fi = -Grad(V) + (Grad(V) dot T’) T’ + Fnudge_para…

Hi all, I would like to perform a simulation of Styrene-Butadiene rubber (SBR) crosslinked with sulphur. For only SBR I used reaxff but here sulphur is added now. So, which potential should I use? Any help would be appreciated. Thank you. Pinky 1 post - 1 participant Read full topic

Dear LAMMPS Users, Is there a way to monitor the atoms of a group who have interactions with a group of other type of atoms in LAMMPS? What I want to achieve is that if there is an atom in one group has interactions with another atom from a different group, then I will count it in a new group. Thank you very much! Sincerely, Steven 1 post - 1 participant …