We are proud to introduce version 3 of CAMPARI. This is a big step from version 2 primarily due to the comprehensive OpenMP (threads parallelism) support and due to significant improvements in both usability and performance. We have also again added a number of new algorithms from the recent literature, and CAMPARI of course 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. Version 2 is no longer actively maintained but the final version continues to be available.
- 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
- Fully documented (html) and in addition shipped with 13 tutorials
- Very high level of control (e.g., custom holonomic constraints in MD)
- Wide support for parallel multi-replica simulation techniques like replica exchange in hybrid MPI/OpenMP parallel execution
- Stand-alone analysis facility for the clustering/Markov state model facilities
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I just joined the project and I think it is one of the best tools available.
very useful in molecular simulation (IDPs)