I’m using LAMMPS version 23 Jun 2022, on Centos 6. I have installed the reaxFF package bundled with lammps and ECHEMDID-23jun2022 Hello, I’m trying to simulate the behavior of 1M of LiPF6 in Ethylene Carbonate under an electric field in order to establish a baseline for my future simulations. In this process I decided to use ReaxFF and ECHEMDID, as the force field and electric fie…

Dear all, I am sending this email here in case someone in the LAMMPS community is interested. We are opening a full-time position for PLUMED software development based at SISSA (Trieste, Italy). The opening will be for a “Tecnologo” (EP level) position funded by the “Centro Nazionale di Ricerca in High Performance Computing, Big Data e Quantum Computing”. The position will be dev…

Hello, I am trying to merge two data files using the read_data… append… shift command. One file is a data file produced by moltemplate (heretofore, moltemplate data file). The other is a data file written from a previous simulation using the write_data command (heretofore, data.restarter file). In the script for this merged-simulation-box, I added a write_data line before minimiz…