We 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

Project Activity

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Categories

Molecular Science, Physics, Molecular Mechanics

License

GNU General Public License version 2.0 (GPLv2)

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CAMPARI Web Site

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  • tarkowskij Posted 2017-09-05
    I just joined the project and I think it is one of the best tools available.
  • moozzz Posted 2015-07-27
    wondeful software
  • kwb010 Posted 2014-02-17
    very useful in molecular simulation (IDPs)
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Additional Project Details

Languages

English

Intended Audience

Science/Research

User Interface

Console/Terminal

Programming Language

C++, Fortran, Python

Related Categories

Fortran Molecular Science Software, Fortran Physics Software, Fortran Molecular Mechanics Software, Python Molecular Science Software, Python Physics Software, Python Molecular Mechanics Software, C++ Molecular Science Software, C++ Physics Software, C++ Molecular Mechanics Software

Registered

2009-06-03
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