forked from lijiext/lammps
25 lines
975 B
Plaintext
25 lines
975 B
Plaintext
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 run the other scripts. These files have not been optimized.)
|