MagiC

Software Package for Multiscale Coarse-Grained Modeling

MagiC is a software package designed to perform systematic coarse-graining of molecular models for multiscale simulations. MagiC takes input from atomistic trajectories computed by all-atom molecular dynamics program (such as GROMACS or MDynaMix), creates a coarse-grained trajectory according to a specified mapping scheme, computes radial distribution functions and distributions of bond lengths and angles between the coarse-grained sites, and finally uses iterative Boltzmann Inversion or Inverse Monte Carlo method to compute effective potentials for the coarse-grained model. Such potentials can be then further used for a large scale simulation.

Theory

The theory and basic principles behind MagiC are described in this paper:

A. Mirzoev, A.P.Lyubartsev "MagiC: Software Package for Multiscale Modeling" J. Chem. Theory and Computations, 9(3), 1512-1520 (2013) . DOI: 10.1021/ct301019v Abstract and Open Access Text

Update version 3 is described in

A. Mirzoev, L. Nordenskiold, A.P.Lyubartsev ", Magic v.3: An integrated software package for systematic structure-based coarse-graining." Comp. Phys. Comm, 237, 263-23 (2019). DOI: 10.1016/j.cpc.2018.11.018 Abstract and Text

This is also the official reference.

Downloads:

MagiC from Bitbucket

For download, use this command:

git clone https://bitbucket.org/magic-su/magic-3

Previous versions:

• MagiC-3.1 magic-3.1.tar.gz

  Documentation: User Guide 3.1: pdf

  On-line manual: User Guide: html

• MagiC-3.0 magic-3.0.tar.gz