Plumedized ESPResSo

The ESPResSo package - Plumed 2.0 enhanced

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Welcome ESPResSo package. A Plumed 2.0 enhanced version.

This is a fork from the ESPReSso project which is intended to integrate the Plumed 2.0 code into ESPReSso package.

Plumed 2.0 is intended to give enhanced sampling capabilities to ESPResSo molecular dynamics engine.

It is still experimental, so use it at your own peril.

The documentation of Plumed 2.0 is on Github as well. It is regularly updated.

In order to compile it you should download the zip/tar.gz package up in this page.

You need also have Plumed 2.0 installed. You can get it from Plumed 2.0 code website. If you need a bleeding edge version please visit this page .

After you compile Plumed 2.0 in the directory /path/to/plumed2/ you can proceed to compile ESPResSo

On my machine it simply

$source /path/to/plumed2/
$export CPPFLAGS=" -I/path/to/plumed2/src/wrapper "
$export LDFLAGS=" -L/path/to/plumed2/src/lib -lplumed "


Look into the plumed_tests directory. There you find some tests so you can understand how the input for plumed is parsed in.


I do not guarantee that this version will be kept syncronized with the ESPReSo version so you can try to merge yourself the plumed branch of this repo with the master of espresso git.