![]() ![]() To run LAMMPS using these files, download them to a new directory and type lmp < diffusing_particle.lam Some messages will be printed to the screen, and some output files created. The input script and initial conditions files are diffusing_particle.lam and initial_configuration.txt. The way we will use LAMMPS requires two input files: a script which tells LAMMPS what to do, and an initial configuration file which gives the initial coordinates of each atom in the system, as well as other information.įor the first example we will simulate a single atom diffusing in an implicit solvent. Then, when running the commands below you will need to replace 'lmp' with the full path to compiled executable.Ģ. For section 6 LAMMPS must be compiled with the ASPHERE packages and some additional custom interaction styles instructions on how to do that are available here. All the packages required to do the simulations in 2-5 below should be enabled by default (if you download via git checkout you might need to install them). Make serial or make mpi to compile serial or mpi versions. To compile with the basic packages, download and unpack, switch to the src/ directory and type: The LAMMPS source code can be downloaded as a tarball from the LAMMPS website: /download.html. Otherwise, you will need to compile a LAMMPS executable. as needed in part 6 of this tutorial), then lammps is already compiled and available using the command lmp If you are using a School of Physics Linux host, and are not using any custom add-ons to LAMMPS (e.g. are specific to the Linux machines in the School of Physics at the University of Edinburgh. The input scripts include further comments detailing what each command does. I've tried to add links to the LAMMPS manual and other sources where appropriate. ![]() This is a very simple and quick tutorial on how to use LAMMPS to simulate a polymer using Langevin dynamics. ![]()
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