I have posted a handful CHARMM input files, each as a separate thread. This is the README file for the collection.
This is a set of CHARMM sample input files for some basic tasks, put together
from files that have been used for several years in the lab, and some newly
You can get a tar-file containing all these files from
All individual files have been posted to the Script Archive Forum at
The *.inp files are standalone scripts and may need editing to suit your
specific system, although some of them can actually be run directly with the
data files that are also included.
The *.str files should be streamed to from your input file (some of the
sample .inp files do this), and could be used as they are.
Most files require that unix environment variables CHM_HOME (pointing to
the CHARMM installation directory) and CHM_STREAM (pointing to the directory
where these files are located) are defined.
The scripts are only supposed to be a reasonable help to get started using
CHARMM - you have to know your system and make the scientific decisions
Most of the scripts have been tested for CHARMM typos and technical
correctness and should run with c27 or newer, but please report anomalies,
comments o r suggestions to
Stockholm, October 2003 (First edition)
There is also a small set of auxiliary (data) files.