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Simulates molecular dynamics

GROMACS simulates molecular dynamics. It is primarily designed for biochemical molecules like proteins and lipids that have many complicated bonded interactions, but since it is extremely fast at calculating the nonbonded interactions (that usually dominate simulations) it is also used for research on non-biological systems, e.g. polymers. GROMACS is user-friendly, with topologies, parameter files, and error messages written in clear text format. There is a lot of consistency checking, but no scripting language: all programs use a simple interface with command line options for input and output files.


User reference manual available in PDF format from; User guide available in HTML format from; User FAQ available in HTML format from

Related Projects

  • Gdpc
  • Ghemical
  • E-CELL Simulation Environment


LicenseVerified byVerified onNotes
License:GPLv2orlaterJanet Casey12 April 2004

Leaders and contributors

See for a complete list Contributor
David van der Spoel Maintainer

Resources and communication

AudienceResource typeURI

Software prerequisites

This entry (in part or in whole) was last reviewed on 15 March 2017.


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