VES Code

The VES code is a module for PLUMED that implements enhanced sampling methods based on Variationally Enhanced Sampling (VES). The VES code is developed by Omar Valsson at the Max Planck Institute for Polymer Research in Mainz, Germany.

Download and Installation

The VES code can be used with a wide range of molecular dynamics codes, for a complete list see the PLUMED manual.

The VES code is included in the offical PLUMED release from version 2.4. The latest release of PLUMED can be downloaded here.

The VES code is an optional module that needs to be enabled when configuring the compilation of PLUMED by using the ‘--enable-modules=ves’ (or ‘--enable-modules=all’) flag when running the ‘configure’ script. Further information on compiling and installing PLUMED can be found here.

See below for information about the developement version of the VES code.

Manual and Tutorials

The manual of the VES code can be accessed here.

Tutorials from the MARVEL School on Variationally Enhanced Sampling, held in Lugano in February 2017, can be found here.

Questions regarding the VES code should be directed to the PLUMED user group.

Citation

If you use the VES code in your research you are asked to cite it. A manuscript describing the code is under preparation, in the meantime please cite the code in the following way:

VES Code, a library that implements enhanced sampling methods
based on Variationally Enhanced Sampling written by O. Valsson.
For the current version, see http://www.ves-code.org

For bibtex you can use the following record:

@misc{vescode,
Note = {\textit{VES Code}, a library that implements enhanced sampling methods
        based on Variationally Enhanced Sampling written by O.\ Valsson.
        For the current version, see http://www.ves-code.org}
}

Funding

From October 2014 to March 2017 the development of the VES code was supported by the NCCR MARVEL project, funded by the Swiss National Science Foundation.

Development Version

In general we recommend to use the version of the VES code that is included in the latest offical PLUMED releases as it should be more stable.

The development version can be obtained from the VES code Github repository. There are two main development branches, the v2.4-ves branch and the master-ves branch. All development branches are continuously tested by running regtests on the Travis CI platform.

v2.4-ves branch

The v2.4-ves branch follows the offical v2.4 branch and mostly includes bug fixes and minor modifcations to the VES code included in version 2.4 of PLUMED. The changes made here are regularly merged into the offical v2.4 branch. The manual for the v2.4-ves branch can be accessed here.

master-ves branch

The master-ves branch follows the offical master branch and involves more major developments of the VES code that will be included in future relases of PLUMED. This branch should be used with caution as it should be considered less stable than the v2.4-ves branch. The manual for the master-ves branch can be accessed here.