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.
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
This is also the official reference.
Documentation: User Guide 2.2: pdf
On-line manual: User Guide 2.2: html
MagiC-2.0.2 – magic-2.0.2.tar.gz
MagiC-126.96.36.199 – magic-188.8.131.52.tar.gz (latest stable version of branch 1.0
Solvent-mediated potentials between ions NaCl in water: Magic_Tutorial-NaCl.tar.gz
Get the most recent code from the repository using hg command (Mercurial should be installed):
hg clone https://bitbucket.org/magic-su/magic-2 -u magic-2.2
Here you can find the most recent updates, wiki-pages, supplementary information and even join the development process.
Alexander Lyubartsev: email@example.com Principal Investigator, Method development
Alexander Mirzoev, firstname.lastname@example.org Software development, Technical issues