fix 2 pt rigid/nvt/small molecule temp 353.15 353.15 100.0 I want to use this command to form a molecule rigid and control its temperature. But in the .log file, the temperture is not the temperature I control. Why is this? 1 post - 1 participant Read full topic

Hello LAMMPS users, I am using the LAMMPS version 12Dec2018. I am randomly choosing an atom (say atom ID: 200) out of a certain number of atoms (say 1000), and then finding all its neighbouring atoms up to the nearest-neighbour distance (let’s say the nearest-neighbour atom count is 8). Then I am putting all these nearest-neighbour atoms in a loop (1 to 8 atoms), and when a certai…

Dear LAMMPS users I am currently working on indentation using “fix indent” command. I want to know units of output that “fix indent” command geneates. I know “fix indent”calculates force and energy by using f_IDi and f_ID. However, LAMMPS document don’t explain about units of “fix indent”. In my case, I use units command “metal” in this work. So, I think that units of f_ID[] (…

Hello LAMMPS users, I intend to calculate some of the thermo-mechanical properties of bulk alumina. First, the box needs to be relaxed. For relaxation, I usually employ a “fix npt” at a specific pressure and temperature. However, I came to realize that the box undergoes a decrease in density. The density starts at about 3.90, which is close to the density of bulk alumina, but afte…

Hi, I am trying to simulate Stress Vs Strain plot for Pristine 2D monolayer MoS2 through LAMMPS. I used Reaxff potential developed by Professor Dr. Adri Van Duin. The Boundary Conditions (Nose Hoover Thermostatting) in the input script is set up following the paper Ostadhossein et al ( DOI: 10.1021/acs.jpclett.6b02902) & Bohayra et al ( DOI: 10.1039/c6cp03612k). But neither th…