Can the volume be varied in the NVT ensemble, as it can be at temperature? For example, something like changing the length of a side from 40 to 20. 2 posts - 2 participants Read full topic

I am doing npt in only z direction but my electrodes on two sides are getting splitted using setforce 0 command fix 5 ele setforce 0.0 0.0 0.0 Input data file : embf15M300.dat (1.5 MB) Input script: IL.in (6.5 KB) 1 post - 1 participant Read full topic

Dear all, there are five elements in my model, Co Cr Fe Ni Al I have two potential files: FeNiCrCoAl.eam.alloy 2.Ni-Al-Cr.eam.fs And I wanna use the first potential file to describe Co-Cr, Co-Fe, Co-Ni, Co-Al, Fe-Cr, Fe-Ni, and Fe-Al interactions. And the second file to describe Cr-Ni-Al interaction so I wrote the code: pair_style hybrid eam/fs eam/alloy pair_coeff * * …

Hello everyone, I am using LAMMPS-3Mar2020 to simulate a cell membrane with the CHARMM36 force field. The model and input files are obtained from CHARMM-GUI. Initially, I started my simulation with 20 cores, but it exited with an error “restrain atoms missing”. After reviewing discussions in the mailing list, I realized this might be caused by atom drifting. To troubleshoot, I rep…

Hi, I have a couple of questions: Quesn 1: how can I sort atom ids for a data file obtained from the write_data option ? Quesn 2a: I am simulating a polymer film layer on a substrate. I’ve anchored the substrate using the command “fix 1 all nvt temp 1.0 1.0 1.0 fix 2 all momentum 100 linear 1 1 1”, and set the boundary conditions to prevent interaction between the lower walls of…

Dear Lammps Users, I fear that this subject might be off topic, so let me apologize in advance. So far, I was not able to find some help elsewhere, so I decided to submit my problem to your attention, hoping that somebody could be so kind to give me some advice. I am using Lammps since four years or so. I run my simulations on a PC eqipeed as follows: CPU AMD Ryzen Threadripper 3…