This document is about Brenner's code. This code can do classical
MD simulations. It also has a static mode. It has a fairly complex
representation of hydro-carbon potentials, as well as Lennard-Jones
potentials. This page is not an official page for the code.
The original code can be found here,
but I recommend my corrected version as described in section 2.
Section 3 has some information about how to run the code with my
improvements. The original code comes with README files.
I fixed and did not fix various code bugs and code awkwardnesses.
A description is here.
I made some very basic improvements to the code that I recommend.
A description of the changes can be found here
You want to note some key files:
- The main program. On Unix or Linux, it can now be compiled using
the g77 compiler. Do not use real*4 precision or some
subroutines will have significant round-off errors. The Windows
versions already have a ready-to-run program, main.exe, so you do
not have to compile on Windows unless you make program changes.
- Basic program input. A description of this file is here
- Starting state of the atoms, as well as their final state.
Note that running the Brenner code overwrites the initial coord.d
file with the final state of the atoms after the simulation.
In general, you want to create a backup of coord.d before running
the program. A description of coord.d is here. A starting coord.d file containing a
nanotube can be created using the make_tube.f
program or, preferably, using the
chiral program in the tools available in the installation section.
When using make_tube,
make sure you have enough "repeat units" to make complete periods.
Chiral will ensure complete periods automatically.
- Sets the available storage. May need to be changed for large
computations. Also, when using tight binding, NATX will need to
be set to the actual number of atoms.
After changing this file, main.f must be recompiled.
- Changes various program options.
After changing any .f or .inc file, main.f will have to be recompiled.
This is a set of separate programs, not part of the Brenner code,
that can produce and manipulate coord.d-type files, including single
and multi-wall nanotubes. More information is here.
For more advanced use of the Brenner program, documentation about
it can be found here.
To get the program fixes, basic improvements, and separate tools,
select one of the following: