LAMMPS cmm-cg example problems

Each of these sub-directories contains a sample problem for the CMM coarse grained MD potentials that you can run with LAMMPS. The represent some typical uses and are also used to verify the implmentation in LAMMPS.

Each problem has an input script (in.*) and produces a log file (log.*) and trajectory file in compressed .xtc format (*.xtc) when it runs. Inputs are usually set up to read the start configuration and topology from a data file (data.*) and the matching force field parameter from an include file (parms.*).

A few sample log file outputs on different machines and different numbers of processors are included in the directories to compare your answers to. E.g. a log file like log.crack.date.foo.P means it ran on P processors of machine "foo" with the dated version of LAMMPS. Note that these problems should get statistically similar answers when run on different machines or different numbers of processors, but not identical answers to those in the log of dump files included here. See the Errors section of the LAMMPS documentation for more discussion.

The examples also provide matching topology files for visualization (*.psf) so that the .xtc trajectories can be visualized with VMD.

These are the sample systems the various sub-directories:

peg-verlet: coarse grained PEG surfactant/water mixture lamella

		verlet version
		this example uses the plain LJ term only, no charges

(more to come)