campari online with Winfy

We have hosted the application campari in order to run this application in our online workstations with Wine or directly.

Quick description about campari:

We are proud to introduce version 4 of CAMPARI. Maintaining the philosophy introduced with V3 to speed up (almost) everything with the help of OpenMP (threads parallelism), we have added a number of new algorithms from the recent literature, most notably an entire module dealing with small molecules of arbitrary chemistry for applications in computational docking and drug design. 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.

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 16 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)

Audience: Science/Research.
User interface: Console/Terminal.
Programming Language: Fortran.
Categories: