colvars

Collective variables module (Colvars)

A software library for molecular simulation and analysis that provides a high-performance implementation of sampling algorithms defined on a reduced space of continuously differentiable functions (aka collective variables).

First released in 2008 as part of the standard distribution of NAMD version 2.7b1, Colvars has also been integrated in LAMMPS, VMD, GROMACS, and Tinker-HP. In VMD, interactive use is possible both from the command line and through the Dashboard graphical user interface.

The functionality provided to those packages by Colvars includes a variety of functions and algorithms, including free-energy estimators based on thermodynamic forces, non-equilibrium work and probability distributions.

Obtaining and using

The easiest way to obtain pre-compiled versions of Colvars is via one of the following software packages:

• GROMACS
• LAMMPS
• NAMD
• Tinker-HP
• VMD

Please check here to see which version of Colvars is included with the round-number or “stable” versions of each code.

Documentation

The Colvars webpage includes user documentation for all codes, as well as a Doxygen-based developer documentation.

To reflect the different availability of features in each engine, the Colvars reference manual comes in several flavors: GROMACS LAMMPS NAMD Tinker-HP VMD

Citing

Please cite the following papers when using the library:

• G. Fiorin, M. L. Klein, and J. Hénin, Mol. Phys. 111 (22-23), 3345-3362 (2013). https://doi.org/10.1080/00268976.2013.813594
• G. Fiorin, F. Marinelli, L. R. Forrest, H. Chen, C. Chipot, A. Kohlmeyer, H. Santuz, J. Hénin, J. Phys. Chem. B 128 (45), 11108-11123 (2024). https://doi.org/10.1021/acs.jpcb.4c05604

References to specific code features are also listed in the documentation and printed at runtime when their features are used. A BibTex file containing all of these is also available.

Note to NAMD users: the NAMD reference papers (Phillips et al, 2005 and 2020) are used in some publications to acknowledge Colvars features. This is incomplete. When possible, please consider identifying and acknowledging all development efforts that supported your project. As an important clarification, most of the Colvars code was developed outside of the NAMD/VMD funding grants.

Example input

Colvars requires a configuration file, or alternatively configuration arguments given through scripting commands by the linked program.

• In NAMD:

colvars on
cv configfile <Colvars configuration file>

• In VMD (Tip: try also the new “Colvars Dashboard” plugin):

cv molid top
cv configfile <Colvars configuration file>

• In LAMMPS:

fix Colvars all colvars configfile <Colvars configuration file>

• In GROMACS 2024 and later (mdp file):

colvars-active = yes
colvars-configfile = my_config.colvars

• In Tinker-HP: Create a Colvars configuration file with the same prefix as the .key file, and the extension .colvars.

The contents of the configuration file are typically the same across all programs, for example:

colvar { # Define a new variable
  name d # Must give a name to this variable
  width 0.2 # Estimated fluctuation amplitude and/or grid resolution, "w_d"
  distance { # This variable is a distance between centers of mass (COMs)
    group1 { atomNumbers 1 2 3 } # List the atoms of the 1st group
    group2 { atomNumbers 4 5 6 } # List the atoms of the 2nd group
  }
}

harmonic { # Define a harmonic potential, 1/2*K*(d-d0)^2/w_d^2
  colvars d # Apply it to the variable "d"
  centers 5.0 # The center of the potential, "d0"
  forceConstant 10.0 # Force constant, "K"
}

Complete input decks for some of the most commonly used features are available in the examples repository: https://github.com/Colvars/examples

See also the examples folder of this repository for other examples of configurations. Configuration options (particularly, the selections of atoms) require minimal changes to reflect the specifics of each simulation.

The tests folder also contains functional segments of Colvars configuration, used to build numerical tests of code accuracy and stability. Feel free to use these segments in your production runs.

Updating to the latest version

To recompile each program with the most recent version of the library, download the master branch of this repository, or clone it via git:

git clone https://github.com/Colvars/colvars.git

and run the provided update-colvars-code.sh script against the unpacked source tree of any of the supported programs:

./update-colvars-code.sh /path/to/lammps           ; # updates LAMMPS
./update-colvars-code.sh /path/to/NAMD_X.YY_Source ; # updates NAMD
./update-colvars-code.sh /path/to/vmd-X.Y.Z        ; # updates VMD
./update-colvars-code.sh /path/to/vmd-plugins      ; # updates VMD plugins
./update-colvars-code.sh /path/to/gromacs-XXX.X    ; # update GROMACS

and recompile them.

The update-colvars-code.sh script support patching the latest development version of each program:

• GROMACS;
• LAMMPS;
• NAMD;
• VMD and its plugins; note that starting from Colvars version 2023-06-23, some updates are needed to the VMD build script (see here for details).

All of the above MD engine versions are automatically tested as part of GitHub Actions workflows.

Legacy GROMACS-Colvars patched releases

Versions of GROMACS prior to 2024 are no longer supported by the current version of Colvars: please use GROMACS 2024 or later.

Which version of Colvars is recommended?

The Git master branch is to be considered the “stable” release at any given time; any bugfixes are released through master first. The input syntax is near-completely backward-compatible and output files are forward-compatible. Feel free to download Colvars and update GROMACS, LAMMPS, NAMD, Tinker-HP or VMD as needed.

Other branches are dedicated to the development of specific features: please use them at your own discretion.

Which version of Colvars is included in package XX version YY?

The specific version of Colvars is identified both in the code and in the documentation by the date of the most recent code revision (e.g. 2021-01-19). This date is printed to the standard output or log file as soon as Colvars is activated.

A table mapping software package release versions to Colvars versions is given here.

If you are using a stable release of any of the codes mentioned above, feel free to use the version number of that code when asking questions.

Feedback

For usage questions, please start a new Discussion.

For bug reports or feature requests, use the “Issues” tab.

License

This software is distributed under the GNU Lesser General Public License version 3 (LGPLv3); see the file COPYING.LESSER for complete licensing terms.

In the interest of broad distribution, copies of this code are also included in GROMACS (LGPLv2), LAMMPS (LGPLv2), NAMD and VMD (UIUC license); however, the terms of the LGPLv3 still apply to code originating from this repository.