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MagiC-3

MagiC is a software package designed to perform systematic structure-based coarse-graining of molecular models, in which the effective pairwise potentials between coarse-grained sites of low-resolution molecular models are constructed to reproduce structural distribution functions obtained from modeling of systems in a high resolution (atomistic) description. The software takes as input atomistic trajectories generated by an external molecular dynamics package, and produce as an output interaction potentials for coarse-grained models using Inverse Monte Carlo or Iterative Boltzmann Inversion methods. The resulting potentials can be directly used in an external coarse-grained simulation package.

This is the third version of MagiC.

Please follow us on the BitBucket to get updated on the new features and releases of the code. We are grateful for any discussions, suggestions as well as [bug-reports] (https://bitbucket.org/magic-su/magic-3/issues?status=new&status=open).

Get the code

The most recent stable release shall be pulled from the repository: hg clone https://bitbucket.org/magic-su/magic-3

The previous version (MagiC-2.*)

[How to Install]

https://bitbucket.org/magic-su/magic-3/wiki/How_To_Install/

see file INSTALL

[Manual]

see directory UserGuide

What's new

Check out the tutorials

Here have a growing set of tutorials, which illustate use cases of MagiC on a real-life examples. https://bitbucket.org/magic-su/magic-3-tutorials

Cite us

The theory and principles behind MagiC (version 1) are published in:
A. Mirzoev, A.P.Lyubartsev "MagiC: Software Package for Multiscale Modeling" J. Chem. Theory and Computations, 9(3), 1512-1520 (2013)
Please refer to this paper in any publication in which MagiC was used.

Keep in touch

You can follow us on Bitbucket.org, so you will be notified about all minor code changes. If you prefer to be contacted less frequently, join our mailing list, where we will be posting announces about new features and tutorials.

Who do I talk to?

  • Prof. Alexander Lyubartsev (alexander.lyubartsev@mmk.su.se) - Principal investigator and method developer
  • Dr. Alexander Mirzoev (alexander.mirzoev@outlook.com) - Main software developer

Test-set

The set of tests used for checking consistency of the code can be fond here: https://bitbucket.org/magic-su/magic-3-tests

Acknowledgements

We would like to thank National Supercomputing Centre Singapore https://www.nscc.sg/ for providing access to the state-of-the-art high performance software development tools and compilers, as well as for organization of knowledge sharing events and workshops.