Skip to content

Latest commit

 

History

History
 
 

examples

Folders and files

NameName
Last commit message
Last commit date

parent directory

..
 
 
 
 
 
 
 
 
 
 
These are examples for the "moltemplate" molecule builder for LAMMPS.
http://www.moltemplate.org

Each directory contains one or more examples.

Each example directory contains:

   images/              This folder has pictures of the molecules in the system
   moltemplate_files/   This folder contains LT files and other auxiliary files
   README_setup.sh      Instructions for how to use moltemplate (executable)
   README_visualize.txt Instructions for viewing in DATA/DUMP files in VMD

     ...and one or more LAMMPS input scripts with names like

   run.in.min
   run.in.npt
   run.in.nvt

You can run these scripts using
      lmp_linux -i run.in.npt
(The name of your lammps binary, "lmp_linux" in this example, may vary.
 Sometimes, these scripts must be run in a certain order.  For example
 it may be necessary to run run.in.min to minimize the system before you can use run.in.npt, and later run.in.nvt.  The README_run.sh file in each subdirectory
 specifies indicates the order.  These files have not been optimized.)