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
created scripts.
You can get a tar-file containing all these files from
www.biosci.ki.se/md/charmm.html
All individual files have been posted to the Script Archive Forum at
www.charmm.org
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
about it.
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
Lennart.Nilsson@biosci.ki.se
Stockholm, October 2003 (First edition)
SETUP
add-ions.str
gen-alpha-helix.inp
gen-dna.inp
gen-prot.inp
minimize.inp
rename-2pdb.str
setup-truncated-octahedron.str
solvent-box.str
solvent-shell.str
solvent-sphere.str
DYNAMICS
dynamics.inp
noe-dynamics.inp
run-cpt-md.inp
run-pbc-md.inp
run-sdb-md.inp
ANALYSIS
asa-protein.str
extract-coordinate-frame.inp
hbonds.inp
interaction-energy.inp
merge-orient-trajectory.inp
merge-recenter-trajectory.inp
rmsd-nucleotide.str
rmsd-residue.str
rmsd-rgyr.inp
rmsf-nucleotide.str
rmsf-residue.str
self-diffusion-coeff.inp
trp-anisotropy.inp
There is also a small set of auxiliary (data) files.
