This is an old version (of May 2003) of the MACSIMUS page. The new version is here.

Project MACSIMUS (MACromolecule SIMUlation Software) started in 1991 in the professor Perram's group at Odense University, Denmark, under name PROSIS (PROtein SImulation Software), and has continued at MIP, Theoretical Chemistry at Northwestern University, and ICPF. MACSIMUS is free software. See the manual for details. Features:

• pdb, converter from the PDB format:
  • selection of charged states
  • residue and pattern replacements, patches
• blend, force field builder and energy minimizer with many features:
  • essential dynamics
  • normal mode vibrations
  • simple molecule editor
  • rmsd, inertia matrix, and internal angle analysis
  • several models of dipolar polarizability
• cook, a family of molecular dynamics programs in different boundary conditions supporting:
  • SHAKE and Lagrangian constraint dynamics
  • linked cell list method
  • Ewald summation or cut-off electrostatics
  • several models of dipolar polarizability with special integrator
  • virial pressure and virtual volume change
  • radial distrubution functions
  • structure factors
  • dihedral angle distributions
  • cross sections
  • optimized water models
  • radii of gyration
  • shear viscosity calculations
  • diffusion coefficients, bulk conductivity
  • parallel support for both shared-memory machines and MPI
• show, molecule and trajectory viewer:
  • matching of two configurations
  • output in two ray tracer formats (NFF and PovRay)
  • showing backbones, shells of water molecules, cross sections, etc.
  • output of Z-buffer for stereograms
• analysis of simulation results:
  • convergence profiles
  • statistical errors and time correlation functions
  • Ramachandran plot
  • tools to work with trajectories
  • spectra (with FFT for any factorization of the number of points, not only 2ⁿ)
• and general utilities:
  • plot: plot graph (with formulas, mouse-controlled zoom, ...)
  • command-prompt oriented spreadsheet (I love command prompt...)
  • start: start application according to file extension (for those who love the shell and hate Windows and Gnome etc.)
  • sortcite: sort LaTeX citations as they are first referenced

The package is written in ANSI C. Graphics (blend, show, and some utilities) is available for both Unix/X11 and DOS.

The package to download:

MACSIMUS	version May 2003	version March 2002	version September 2001
sources and data:	macsimus.zip (2.6MiB)	macsimus0.zip (2.6MiB)	macsimus00.zip (2.5MiB)
Linux executables:	linuxexe.zip (1.5MiB)	linuxexe0.zip (1.5MiB)

Online manual.

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