Difference between revisions of "AMBER"
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A good general overview of the Amber codes can be found in: | A good general overview of the Amber codes can be found in: | ||
| − | R. Salomon-Ferrer, D.A. Case, R.C. Walker. An overview of the Amber biomolecular simulation package. WIREs Comput. Mol. Sci. 3, 198-210 (2013). | + | R. Salomon-Ferrer, D.A. Case, R.C. Walker. An overview of the Amber biomolecular simulation package. WIREs Comput. Mol. Sci. 3, 198-210 (2013). |
D.A. Case, T.E. Cheatham, III, T. Darden, H. Gohlke, R. Luo, K.M. Merz, Jr., A. Onufriev, C. Simmerling, B. Wang and R. Woods. The Amber biomolecular simulation programs. J. Computat. Chem. 26, 1668-1688 (2005). | D.A. Case, T.E. Cheatham, III, T. Darden, H. Gohlke, R. Luo, K.M. Merz, Jr., A. Onufriev, C. Simmerling, B. Wang and R. Woods. The Amber biomolecular simulation programs. J. Computat. Chem. 26, 1668-1688 (2005). | ||
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FREE version from https://ambermd.org/GetAmber.php. Amber developers appreciate the courtesy. | FREE version from https://ambermd.org/GetAmber.php. Amber developers appreciate the courtesy. | ||
==System Variables== | ==System Variables== | ||
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* HPC_{{uc:{{#var:app}}}}_DIR - installation directory | * HPC_{{uc:{{#var:app}}}}_DIR - installation directory | ||
* HPC_{{uc:{{#var:app}}}}_BIN - executable program directory | * HPC_{{uc:{{#var:app}}}}_BIN - executable program directory | ||
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<!--Citation--> | <!--Citation--> | ||
{{#if: {{#var: citation}}|==Citation== | {{#if: {{#var: citation}}|==Citation== | ||
| − | See https://ambermd.org/CiteAmber.php how to cite Amber | + | See https://ambermd.org/CiteAmber.php for how to cite Amber. |
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Latest revision as of 04:30, 18 October 2024
Description
Amber is a suite of biomolecular simulation programs. The term "Amber" refers to two things. First, it is a set of molecular mechanical force fields for the simulation of biomolecules; these force fields are in the public domain, and are used in a variety of simulation programs. Second, it is a package of molecular simulation programs which includes source code and demos.
Amber is distributed in two parts: AmberTools24 and Amber24. See the Download Amber link for information on how to download the code.
Amber is developed in an active collaboration of David Case at Rutgers University, Tom Cheatham at the University of Utah, Ray Luo at UC Irvine, Ken Merz at Michigan State University, Maria Nagan at Stony Brook, Dan Roe at NIH, Adrian Roitberg at the University of Florida, Carlos Simmerling at Stony Brook, Junmei Wang at the University of Pittsburgh, Darrin York at Rutgers University, and many others. Amber was originally developed under the leadership of Peter Kollman.
A good general overview of the Amber codes can be found in:
R. Salomon-Ferrer, D.A. Case, R.C. Walker. An overview of the Amber biomolecular simulation package. WIREs Comput. Mol. Sci. 3, 198-210 (2013).
D.A. Case, T.E. Cheatham, III, T. Darden, H. Gohlke, R. Luo, K.M. Merz, Jr., A. Onufriev, C. Simmerling, B. Wang and R. Woods. The Amber biomolecular simulation programs. J. Computat. Chem. 26, 1668-1688 (2005).
D.A. Case, H.M. Aktulga, K. Belfon, D.S. Cerutti, G.A. Cisneros, V.W.D. Cruzeiro, N. Forouzesh, T.J. Giese, A.W. Götz, H. Gohlke, S. Izadi, K. Kasavajhala, M.C. Kaymak, E. King, T. Kurtzman, T.-S. Lee, P. Li, J. Liu, T. Luchko, R. Luo, M. Manathunga, M.R. Machado, H.M. Nguyen, K.A. O’Hearn, A.V. Onufriev, F. Pan, S. Pantano, R. Qi, A. Rahnamoun, A. Risheh, S. Schott-Verdugo, A. Shajan, J. Swails, J. Wang, H. Wei, X. Wu, Y. Wu, S. Zhang, S. Zhao, Q. Zhu, T.E. Cheatham III, D.R. Roe, A. Roitberg, C. Simmerling, D.M. York, M.C. Nagan*, and K.M. Merz Jr.* AmberTools. J. Chem. Inf. Model. 63, 6183-6191 (2023).
See https://ambermd.org/AmberModels.php for information about force fields.
Required Modules
For more details on specific modules required for different versions of AMBER, run module spider amber. We currently
support amber/24 (with cuda/12.4.1 openmpi/4.1.6 and gcc/12.2.0). Note that the Amber/24 (and Amber in general) is provided to HiPerGator users by the courtesy of Prof. Adrian Roitberg. Amber users are encouraged to register with Amber by downloading
FREE version from https://ambermd.org/GetAmber.php. Amber developers appreciate the courtesy.
System Variables
- HPC_AMBER_DIR - installation directory
- HPC_AMBER_BIN - executable program directory
- HPC_AMBER_LIB - library directory
- HPC_AMBER_INC - include file directory
Citation
See https://ambermd.org/CiteAmber.php for how to cite Amber.