LAMMPS Examples

LAMMPS, or Large-scale Atomic/Molecular Massively Parallel Simulator, is a molecular dynamics simulator. LAMMPS has potentials for solid-state materials (metals, semiconductors) and soft matter (biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be used to model atoms or, more generically, as a parallel particle simulator at the atomic, meso, or continuum scale. It computes using the solution using spatial-decomposition techniques and hence is able to parallelize well across multiple processors. On parallel computers, LAMMPS uses spatial-decomposition techniques to partition the simulation domain into small 3d sub-domains, one of which is assigned to each processor.

On Rescale, LAMMPS simulations can be run easily across multiple cores and the results can be managed conveniently.

LAMMPS Basic Example

This example is a simulation of a rhodopsin protein in a solvated lipid bilayer.

Post processing visualization of results

Post processing visualization of results

Simulation CodeLAMMPS Mar 2019
Analysis TypeMolecular dynamics
DescriptionAll-atom rhodopsin protein in solvated lipid bilayer with CHARMM force field, long-range Coulombics via PPPM (particle-particle particle mesh), SHAKE constraints.
Suggested HardwareEmerald / 2 cores
mpirun lmp_rescale -in in.rhodo
Estimated Run Time10 minutes
Previous versionsImport Job Setup Lammps Aug 2015