Scalable molecular dynamics on CPU and GPU architectures with NAMD

NAMDis a molecular dynamics program designed for high-performance simulations of very large biological objects on CPU- and GPU-based architectures. NAMD offers scalable performance on petascale parallel supercomputers consisting of hundreds of thousands of cores, as well as on inexpensive commodity clusters commonly found in academic environments. It is written in C++ and leans on Charm++ parallel objects for optimal performance on low-latency architectures. NAMD is a versatile, multipurpose code that gathers state-of-the-art algorithms to carry out simulations in apt thermodynamic ensembles, using the widely popular CHARMM, AMBER, OPLS, and GROMOS biomolecular force fields. Here, we review the main features…

• NS
  National Science Foundation

  Awards: PHY-1430124, MCB-1616590, MCB-1517221
• NI
  National Institute of General Medical Sciences

  Awards: R01-GM072558, P41-GM104601, MCB-1942763