AmberTools

 vol. 63  p. 6183-6191  DOI: 10.1021/acs.jcim.3c01153  Published: 2023-10-08 


David A. Case, Hasan Metin Aktulga, Kellon Belfon, David S. Cerutti, G. Andres Cisneros, Vinicius Wilian D., Negin Forouzesh, Timothy J. Giese [ ] , Andreas W. Götz, Holger Gohlke, Saeed Izadi, Koushik Kasavajhala, Mehmet C. Kaymak, Edward King, Tom Kurtzman, Tai-Sung Lee [ ] , Pengfei Li, Jian Liu, Tyler Luchko, Ray Luo, Madushanka Manathunga, Matias R. Machado, Hai Minh Nguyen, Kurt A. O’Hearn, Alexey V. Onufriev, Feng Pan, Sergio Pantano, Ruxi Qi, Ali Rahnamoun, Ali Risheh, Stephan Schott-Verdugo, Akhil Shajan, Jason M. Swails, Junmei Wang, Haixin Wei, Xiongwu Wu, Yongxian Wu, Shi Zhang [ ] , Shiji Zhao, Qiang Zhu, Thomas E. Cheatham, Daniel R. Roe, Adrian E. Roitberg, Carlos Simmerling, Darrin M. York [ ] , Maria C. Nagan, Kenneth M. Merz

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Abstract

AmberTools is a free and open-source collection of programs used to set up, run, and analyze molecular simulations. The newer features contained within AmberTools23 are briefly described in this Application note.