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LAMMPS input files

This page makes various LAMMPS input files available for download. General details on how to run LAMMPS can be found on the official website. Any question/comment specific to the files on this page can be directed to Mario Orsi and/or to the LAMMPS mail list.

All the files on this page have been tested with the LAMMPS "10 August 2015" version; they may or may not work with significantly older or newer versions.

Water (SPC, SPC/E, TIP3P-Ew, TIP4P-Ew, TIP4P/2005)

LAMMPS input files are provided for simulating liquid bulk and liquid-vapor systems with common empirical rigid models. Full details of the protocol implemented, references to the original models, and converged results can be found here:

Please cite this paper if you use any of the water files below.

Generic input scripts for simulating liquid bulk and the liquid-vapor interface:

Input script file for a system of bulk water: in.bulk
Input script file for a water-vacuum interface: in.liquid-vapor

The generic scripts above must be edited according to the specific model of interest. In particular, the "FOO" strings must be replaced with a specific model identifier (e.g., "SPC", "SPCE", etc.). For each specific model, the following table contains the additional input files needed.

Input topology files: data.singleSPC data.singleSPCE data.singleTIP3P-Ew data.singleTIP4P-Ew data.singleTIP4P-2005
Input parameter files: forcefield.SPC forcefield.SPCE forcefield.TIP3P-Ew forcefield.TIP4P-Ew forcefield.TIP4P-2005

The table below contains corresponding output "log" files.

Output log files (bulk): log.bulk_SPC log.bulk_SPCE log.bulk_TIP3P-Ew log.bulk_TIP4P-Ew log.bulk_TIP4P-2005
Output log files (liquid-vapor): log.liquid-vapor_SPC log.liquid-vapor_SPCE log.liquid-vapor_TIP3P-Ew log.liquid-vapor_TIP4P-Ew log.liquid-vapor_TIP4P-2005

Water (ELBA)

LAMMPS input files for the ELBA coarse-grained water model can be found in the ELBA-LAMMPS toolkit. The water examples from the toolkit correspond to the ELBA simulations reported in this paper.

Dual-resolution (ELBA water + atomistic solutes)

LAMMPS input files for dual-resolution systems:

Reference: Orsi, Ding, Palaiokostas. Direct Mixing of Atomistic Solutes and Coarse-Grained Water, Journal of Chemical Theory and Computation, (2014), 10, 4684.

More resources on ELBA-based dual-resolution simulations are developed by Sam Genheden (Gothenburg university) and can be found here.

Lipid membranes

LAMMPS input files for the coarse-grained ELBA lipid models can be found in the ELBA-LAMMPS toolkit.