DownloadWe are proud to introduce version 5 of CAMPARI. We have added a number of new features, most notably a Python interface for interpreting user-supplied code (with the help of ForPy), a novel trajectory storage standard (with the help of libpqxx/PostgreSQL), and a module for performing transition path theory. Naturally, CAMPARI continues to provide the reference implementation of the ABSINTH force field paradigm and implicit solvation model.
CAMPARI is a joint package for performing and analyzing molecular simulations, in particular of systems of biological relevance. It focuses on a wide availability of algorithms for (advanced) sampling and is capable of combining Monte Carlo and molecular dynamics 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/V5
Features
- Combined MC and MD sampling, MD in Cartesian or torsional / rigid-body space
- Efficient OpenMP parallelization of all core energy/force routines
- On-the-fly analysis or execution as a trajectory analysis tool (also in parallel)
- Many built-in analysis routines (DSSP, contact maps, pair correlation functions, etc.)
- Support for several structural clustering and related algorithms along with Markov state model analyses
- Stand-alone analysis facility for the clustering/Markov state model facilities
- Fully documented (html) and, in addition, shipped with 19 tutorials
- Very high level of control over nearly all supported features
- Wide support for parallel multi-replica simulation techniques like replica exchange in hybrid MPI/OpenMP parallel execution
- Support for small molecule screening applications with partially automatic parameterization
- Support for many bias potentials (distances, positions, torsions, secondary structure, spatial densities, compartmentalization, polymeric properties)
- Python programming interface to fully customize analysis tasks
- Reference implementation of FAIR-compliant original SQL trajectory standard