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