MACSIMUS is a free molecular modeling and simulation package maintained by Jiri Kolafa



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 continued at MIP, Theoretical Chemistry at Northwestern University, and the Institute of Chemical Process Fundamentals. Now at the Department of Physical Chemistry of the University of Chemistry and Technology, Prague, it is developed towards fluid simulations, ionic systems, surface phenomena, and polarizability.


The package is written in ANSI C. Graphics (blend, show, and some utilities) is available for basic X11 without any other requirements.

Old versions

* WARNING: between 2022-05-20 and 2024-02-18, file sim/intrapot.c was wrong in some versions (because a bad one was on a notebook and a good one at work) causing omitting the virial of non-bonded forces in pressure. Thus, in * versions, file sim/intrapot.c should be replaced by a new one.

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