Skip to content

HTTPS clone URL

Subversion checkout URL

You can clone with HTTPS or Subversion.

Download ZIP
The ESPResSo package
C++ Tcl Cuda Perl Python Shell Other

Fetching latest commit…

Cannot retrieve the latest commit at this time

Failed to load latest commit information.
chooser
config
doc
internal
mpifake
mpiwrap
packages
samples
scripts
testsuite
.cvsignore
Espresso
Espresso.in
Espresso.install_reloc
GPL.TXT
INSTALL
LICENSE.TXT
Makefile
Makefile-am.am
Makefile-am.in
README
RELEASE_NOTES
acconfig.h.in
angle.h
autogen.sh
bin.c
bin.h
binary_file.c
binary_file.h
blockfile.c
blockfile.h
blockfile_tcl.c
blockfile_tcl.h
blockfile_test.c
bmhtf-nacl.h
buckingham.h
cells.c
cells.h
comfixed.h
comforce.h
communication.c
communication.h
config.c
config.h
configure
configure-ac
configure.ac
constraint.c
constraint.h
copyright.sh
darwinlink.sh
debug.c
debug.h
debye_hueckel.h
dihedral.h
domain_decomposition.c
domain_decomposition.h
dpd.c
dpd.h
elc.c
elc.h
energy.c
energy.h
errorhandling.c
errorhandling.h
ewald.c
ewald.h
fene.h
fft.c
fft.h
forces.c
forces.h
gb.h
ghosts.c
ghosts.h
global.c
global.h
grid.c
grid.h
halo.c
halo.h
harmonic.h
iccp3m.c
iccp3m.h
imd.c
imd.h
initialize.c
initialize.h
integrate.c
integrate.h
interaction_data.c
interaction_data.h
lattice.c
lattice.h
layered.c
layered.h
lb-boundaries.c
lb-boundaries.h
lb-d3q18.h
lb-d3q19.h
lb.c
lb.h
lj.h
ljangle.h
ljcos.h
ljcos2.h
ljgen.h
maggs.c
maggs.h
main.c
mmm-common.c
mmm-common.h
mmm1d.c
mmm1d.h
mmm2d.c
mmm2d.h
modes.c
modes.h
molforces.c
molforces.h
morse.h
myconfig-sample.h
nemd.c
nemd.h
nsquare.c
nsquare.h
p3m.c
p3m.h
parser.c
parser.h
particle_data.c
particle_data.h
polymer.c
polymer.h
polynom.h
pressure.c
pressure.h
random.c
random.h
rattle.c
rattle.h
reaction_field.h
rotation.c
rotation.h
soft_sphere.h
specfunc.c
specfunc.h
statistics.c
statistics.h
statistics_chain.c
statistics_chain.h
statistics_cluster.c
statistics_cluster.h
statistics_fluid.c
statistics_fluid.h
statistics_molecule.c
statistics_molecule.h
steppot.h
subt_lj.h
tab.h
thermostat.c
thermostat.h
topology.c
topology.h
trace_memory.tcl
tuning.c
tuning.h
utils.c
utils.h
uwerr.c
uwerr.h
verlet.c
verlet.h
virtual_sites.c
virtual_sites.h
vmdsock.c
vmdsock.h

README

PROGRAMM:
===============================================================================

Espresso is a parallel molecular dynamics program.  It uses Tcl
(http://tcl.activestate.com) as controlling language to allow great
flexibility.

GETTING STARTED:
===============================================================================

System requirements:
Script language:   tcl 8.4 or higher
OS:                Linux, Unix, MacOS X,...

CODE COMPILATION
===============================================================================

Configure using ./configure
Compile using   make (must be GNU compatible, on some systems call gmake)

Installation is not necessary, if you set the ESPRESSO_SOURCE and ESPRESSO_SCRIPTS
environment variables to the source directory location and to the location of
its subfolder "scripts", respectively. In that case Espresso is started via
"Espresso" from the source directory.

If you install Espresso, the environment variables do not have to be set. Just make
sure, that the installation binary path is included in your PATH variable. Then
Espresso can be started as "Espresso" from anywhere.

To clean junk from old compilation runs:
                make clean

For further details, see INSTALL

DOCUMENTATION
===============================================================================

To generate documentation (requires doxygen to be installed):

change into the Espresso source directory and execute
                gmake docu

The documentation is in:
HTML version:  doc/html/index.html


CVS
===============================================================================

The Espresso CVS is located on cvsth.mpip-mainz.mpg.de. Currently, there is no
anonymous CVS access, so you need a personal account to access CVS.
The CVS root is /cvs/cvsroot

You need to tell cvs to access the server via ssh by setting the environment
variable CVS_RSH to ssh. Then you get your private copy by
                cvs -d :ext:<me>@cvsth.mpip-mainz.mpg.de:/cvs/cvsroot heckout Espresso 

This will create a new directory Espresso in the CWD, containing an
up-to-date version of Espresso.
Something went wrong with that request. Please try again.