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 scien ...
of
organic compound
Some chemical authorities define an organic compound as a chemical compound that contains a carbon–hydrogen or carbon–carbon bond; others consider an organic compound to be any chemical compound that contains carbon. For example, carbon-co ...
s and
biopolymer
Biopolymers are natural polymers produced by the cells of living organisms. Like other polymers, biopolymers consist of monomeric units that are covalently bonded in chains to form larger molecules. There are three main classes of biopolymers, ...
s. It features various
chemistry force fields, plus energy minimizing algorithms, to predict
geometry
Geometry (; ) is a branch of mathematics concerned with properties of space such as the distance, shape, size, and relative position of figures. Geometry is, along with arithmetic, one of the oldest branches of mathematics. A mathematician w ...
and relative
conformational energies of
molecule
A molecule is a group of two or more atoms that are held together by Force, attractive forces known as chemical bonds; depending on context, the term may or may not include ions that satisfy this criterion. In quantum physics, organic chemi ...
s.
MacroModel is maintained by
Schrödinger, LLC.
It performs simulations in the framework of
classical mechanics
Classical mechanics is a Theoretical physics, physical theory describing the motion of objects such as projectiles, parts of Machine (mechanical), machinery, spacecraft, planets, stars, and galaxies. The development of classical mechanics inv ...
, 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 Motion (physics), 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 dynamics ( ...
simulations to model systems at finite temperatures using
stochastic dynamics
In probability theory and related fields, a stochastic () or random process is a mathematical object usually defined as a family of random variables in a probability space, where the index of the family often has the interpretation of time. Stoc ...
and mixed
Monte Carlo
Monte Carlo ( ; ; or colloquially ; , ; ) is an official administrative area of Monaco, specifically the Ward (country subdivision), ward of Monte Carlo/Spélugues, where the Monte Carlo Casino is located. Informally, the name also refers to ...
algorithms. ''MacroModel'' supports
Windows
Windows is a Product lining, product line of Proprietary software, proprietary graphical user interface, graphical operating systems developed and marketed by Microsoft. It is grouped into families and subfamilies that cater to particular sec ...
,
Linux
Linux ( ) is a family of open source Unix-like operating systems based on the Linux kernel, an kernel (operating system), operating system kernel first released on September 17, 1991, by Linus Torvalds. Linux is typically package manager, pac ...
,
macOS
macOS, previously OS X and originally Mac OS X, is a Unix, Unix-based operating system developed and marketed by Apple Inc., Apple since 2001. It is the current operating system for Apple's Mac (computer), Mac computers. With ...
,
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 soft ...
(SGI)
IRIX
IRIX (, ) is a discontinued operating system developed by Silicon Graphics (SGI) to run on the company's proprietary MIPS architecture, MIPS workstations and servers. It is based on UNIX System V with Berkeley Software Distribution, BSD extensio ...
, and
IBM AIX
AIX (pronounced ) is a series of Proprietary software, proprietary Unix operating systems developed and sold by IBM since 1986. The name stands for "Advanced Interactive eXecutive". Current versions are designed to work with Power ISA based ...
.
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