We are proud to introduce version 2 of CAMPARI. This version adds many algorithms and features developed and used in recent published work. We would like to highlight in particular the extensions to the data analysis facility (clustering and network-based analysis) and the availability of unusual restraint potentials (e.g., to secondary structure content, spatial density maps, or polymeric descriptors). It continues to support the ABSINTH force field paradigm and implicit solvation model.
CAMPARI is a joint package for performing and analyzing molecular simulations, in particular of polymers of biological relevance. It focuses on a wide availability of algorithms for (advanced) sampling and is capable of combining Monte Carlo and molecular dynamics sampling in seamless fashion. CAMPARI offers the user a very high level of control over all implemented features. For more information and features, please refer to the project's homepage at http://campari.sourceforge.net.
- Combined MC and MD sampling, MD in Cartesian or torsional / rigid-body space
- Wang-Landau and replica exchange as a function of many control parameters
- On-the-fly analysis or execution as a trajectory analysis tool (also in parallel)
- Many built-in analysis routines
- Support for several structural clustering algorithms
- Fully documented (html) and in addition shipped with 12 tutorials
- Very high level of control (e.g., custom holonomic constraints in MD)
- Many more
very useful in molecular simulation (IDPs)