Recent Developments in Amber Biomolecular Simulations
Rutgers, The State University of New Jersey · Rutgers Sexual and Reproductive Health and Rights · +20 more institutions
Abstract
Module is available as a serial version for central processing units (CPUs), NVIDIA and Advanced Micro Devices (AMD) graphics processing unit (GPU) versions as well as Message Passing Interface (MPI) parallel versions. Advanced capabilities include thermodynamic integration, replica exchange MD and accelerated MD methods. A brief update to the software and recently added capabilities is described in this Application Note.
Citation impact
- FWCI
- 51.76
- Percentile
- 100%
- References
- 98
Authors
31- DADavid A. CaseCorresponding
Rutgers, The State University of New Jersey, Rutgers Sexual and Reproductive Health and Rights
- DSDavid S. Cerutti
Rutgers, The State University of New Jersey, Rutgers Sexual and Reproductive Health and Rights
- VWVinícius Wilian D. Cruzeiro
University of Florida
- TAThomas A. Darden
National Institute of Environmental Health Sciences
- RERobert E. Duke
University of North Carolina at Chapel Hill, National Institute of Environmental Health Sciences
Topics & keywords
- Replica
- Computer science
- Graphics
- Software
- Graphics processing unit
- Computational science
- Interface (matter)
- Software package
- Affordable and clean energy
Funding
- ICIntel Corporation
- AMAdvanced Micro Devices
- NINational Institutes of HealthAwards: ITR/AP 2001-0759-02, ITR/AP 0121361
- NSNational Science Fund for Distinguished Young ScholarsAward: 22225304
- NHNational Heart, Lung, and Blood InstituteAward: Z01 HL001051-26
- NINational Institute of General Medical SciencesAwards: GM130641, GM149874, R01GM098818, GM066248, GM107485, NHLBI Z01 HL001051-26, GM107104
- OOOffice of Advanced CyberinfrastructureAwards: 2209718, OAC-2209717, 2435622
- DODivision of ChemistryAward: CHE-2050541