AMBER, a package of computer programs for applying molecular mechanics, normal mode analysis, molecular dynamics and free energy calculations to simulate the structural and energetic properties of molecules

David A. Pearlman, David A. Case, James W. Caldwell, Wilson S. Ross, Thomas E. Cheatham, Steve DeBolt, David Ferguson, George Seibel, Peter Kollman

Research output: Contribution to journalArticlepeer-review

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Abstract

We describe the development, current features, and some directions for future development of the AMBER package of computer programs. This package has evolved from a program that was constructed to do Assisted Model Building and Energy Refinement to a group of programs embodying a number of the powerful tools of modern computational chemistry-molecular dynamics and free energy calculations.

Original languageEnglish (US)
Pages (from-to)1-41
Number of pages41
JournalComputer Physics Communications
Volume91
Issue number1-3
DOIs
StatePublished - Sep 2 1995

Bibliographical note

Funding Information:
Peter Kollman is pleased to acknowledger esearch support from the the NIH (GM-29072 and CA-25644) and the NSF (CHE94-17458)T om Cheatham is a BiotechnologyT rainee. David Case acknowledgeNs IH support( GM-45811).

Keywords

  • Computer simulations
  • Free energies
  • Molecular dynamics
  • Molecular mechanics
  • Normal modes

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