SEAMM LAMMPS Plug-in
A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.
This plug-in provides a graphical user interface (GUI) for setting up complex simulations using LAMMPS. It uses a sub-flowchart that provides steps such as constant pressure and temperature (NPT) dynamics which give access to the functionality in LAMMPS in a more consistent and understandable way than the inscrutable fixes that LAMMPS uses.
These sub-flowcharts mirror the main flowchart in form and function and can use the same variables such as temperature and pressure that are accessible anywhere in the flowcharts. This allows “programming” a LAMMPS workflow in the same familiar way that SEAMM uses to represent the overall workflow.
Free software: BSD license
Use of any forcefield supported by the forcefield plug-in:
OpenKIM: EAM, MEAM, LJ, ReaxFF
Molecular statics: minimization
Molecular dynamics: NVE, NVT, and NPT with any of the approaches supported in LAMMPS
Automatic statistical analysis of averages from MD
Detection of equilibration
Mean and standard error of the mean for the sampling after equilibration
Autocorrelation function and time
Plotting of results in the Dashboard
Using property values to drive MD. Rather than running MD for a length of time, automatically run long enough to determine a set of properties within given error bars.