MacroModel is a computer program for
molecular modelling
Molecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials sci ...
of
organic compound
In chemistry, organic compounds are generally any chemical compounds that contain carbon-hydrogen or carbon-carbon bonds. Due to carbon's ability to catenate (form chains with other carbon atoms), millions of organic compounds are known. T ...
s and
biopolymers. It features various
chemistry force fields, plus energy minimizing algorithms, to predict
geometry
Geometry (; ) is, with arithmetic, one of the oldest branches of mathematics. It is concerned with properties of space such as the distance, shape, size, and relative position of figures. A mathematician who works in the field of geometry is ...
and relative
conformational energies of
molecule
A molecule is a group of two or more atoms held together by attractive forces known as chemical bonds; depending on context, the term may or may not include ions which satisfy this criterion. In quantum physics, organic chemistry, and bioche ...
s.
MacroModel is maintained by
Schrödinger, LLC.
It performs simulations in the framework of
classical mechanics
Classical mechanics is a physical theory describing the motion of macroscopic objects, from projectiles to parts of machinery, and astronomical objects, such as spacecraft, planets, stars, and galaxies. For objects governed by classi ...
, also termed ''
molecular mechanics
Molecular mechanics uses classical mechanics to model molecular systems. The Born–Oppenheimer approximation is assumed valid and the potential energy of all systems is calculated as a function of the nuclear coordinates using Force field (chemi ...
'', and can perform
molecular dynamics
Molecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of t ...
simulations to model systems at finite temperatures using
stochastic dynamics and mixed
Monte Carlo
Monte Carlo (; ; french: Monte-Carlo , or colloquially ''Monte-Carl'' ; lij, Munte Carlu ; ) is officially an administrative area of the Principality of Monaco, specifically the ward of Monte Carlo/Spélugues, where the Monte Carlo Casino is ...
algorithms. ''MacroModel'' supports
Windows
Windows is a group of several proprietary graphical operating system families developed and marketed by Microsoft. Each family caters to a certain sector of the computing industry. For example, Windows NT for consumers, Windows Server for ser ...
,
Linux
Linux ( or ) is a family of open-source Unix-like operating systems based on the Linux kernel, an operating system kernel first released on September 17, 1991, by Linus Torvalds. Linux is typically packaged as a Linux distribution, w ...
,
macOS
macOS (; previously OS X and originally Mac OS X) is a Unix operating system developed and marketed by Apple Inc. since 2001. It is the primary operating system for Apple's Mac computers. Within the market of desktop and lapt ...
,
Silicon Graphics
Silicon Graphics, Inc. (stylized as SiliconGraphics before 1999, later rebranded SGI, historically known as Silicon Graphics Computer Systems or SGCS) was an American high-performance computing manufacturer, producing computer hardware and sof ...
(SGI)
IRIX, and
IBM AIX
AIX (Advanced Interactive eXecutive, pronounced , "ay-eye-ex") is a series of proprietary Unix operating systems developed and sold by IBM for several of its computer platforms.
Background
Originally released for the IBM RT PC RISC ...
.
The Macromodel software package was first been described in the scientific literature in 1990, and has been subsequently acquired by Schrödinger, Inc. in 2000.
Key features
Known version history
*2013: version 10.0
*2012: version 9.9.2
*2011: version 9.9.1
*2010: version 9.8
*2009: version 9.7
*2008: version 9.6
*2007: version 9.5
*2006: version 9.1
*2005: version 9.0
*2004: version 8.5
*2003: version 8.1
See also
References
External links
* {{Official website, www.schrodinger.com/macromodel
Molecular modelling software
Molecular dynamics software