MacroModel

{{Short description|Computer program}}

{{Infobox software

| name = MacroModel

| author =

| developer = Schrödinger, LLC

| released = {{Start date and age|1990}}

| discontinued =

| latest release version = 2021-3

| latest release date =

| latest preview version =

| latest preview date =

| programming language =

| operating system = Linux, Windows, macOS

| platform = x64, GPGPU

| genre = Computational chemistry

| license = Proprietary, Commercial software

| language = English

| website = {{URL|https://www.schrodinger.com/products/macromodel}}

}}

MacroModel is a computer program for molecular modelling of organic compounds and biopolymers. It features various chemistry force fields, plus energy minimizing algorithms, to predict geometry and relative conformational energies of molecules.{{cite journal |vauthors=Mohamadi F, Richard NG, Guida WC, Liskamp R, Lipton M, Caufield C, Chang G, Hendrickson T, Still WC |title= MacroModel - an Integrated Software System for Modeling Organic and Bioorganic Molecules Using Molecular Mechanics |journal= J. Comput. Chem. |date=May 1990 |volume= 11 |issue= 4 |pages= 440–467 |doi= 10.1002/jcc.540110405}} MacroModel is maintained by Schrödinger, LLC.

It performs simulations in the framework of classical mechanics, also termed molecular mechanics, and can perform molecular dynamics simulations to model systems at finite temperatures using stochastic dynamics and mixed Monte Carlo algorithms. MacroModel supports Windows, Linux, macOS, Silicon Graphics (SGI) IRIX, and IBM AIX.

The Macromodel software package was first been described in the scientific literature in 1990,{{Cite journal|last=Mohamadi|first=Fariborz|last2=Richards|first2=Nigel G. J.|last3=Guida|first3=Wayne C.|last4=Liskamp|first4=Rob|last5=Lipton|first5=Mark|last6=Caufield|first6=Craig|last7=Chang|first7=George|last8=Hendrickson|first8=Thomas|last9=Still|first9=W. Clark|date=1990-05-01|title=Macromodel—an integrated software system for modeling organic and bioorganic molecules using molecular mechanics|journal=Journal of Computational Chemistry|language=en|volume=11|issue=4|pages=440–467|doi=10.1002/jcc.540110405|issn=1096-987X}} and has been subsequently acquired by Schrödinger, Inc. in 2000.{{Cite web|url=https://www.schrodinger.com/about|title=Overview {{!}} Schrödinger|website=www.schrodinger.com|access-date=2017-11-30}}