Colvars

Collective variables module for molecular simulation programs

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A software module for molecular simulation programs, which provides a flexible and high-performance platform for present and future algorithms (reference article).
The source code is currently distributed together with the simulation programs NAMD and LAMMPS:

Download Colvars reference manual for NAMD (PDF) or view HTML Colvars manual for NAMD

Download Colvars reference manual for VMD (PDF) or view HTML Colvars manual for VMD

Download Colvars reference manual for LAMMPS (PDF) or view HTML Colvars manual for LAMMPS

To use the latest version of this code:

To get an example configuration:

To report bugs or to suggest new features:

Use the Issues tab of our Github page.

To extend the code

A working implementation of a new variable or a new algorithm can be achieved already with scripted functions, without changes to the C++ code: see the reference manuals for details. Depending on how much the scripted code reuses binary code, this may be already efficient, or require changes to the underlying code.

For further flexibility and optimization, it is possible to modify the C++ code: details are available through the C++ class documentation. One notable example is adding a new type of collective variable, which is described here.

License

This software is distributed under the GNU Lesser General Public License, version 3.