NAMD 2p15

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NAMD is a parallel molecular dynamics application designed for high-performance simulation of large biomolecule systems. Based on Charm++ parallel objects, NAMD scales to hundreds of cores for typical simulations and beyond 500,000 cores for the largest simulations. On Kogence, we have NAMD optimized for Intel Advanced Vector Extensions 512 (AVX-512). These optimizations significantly improve performance on supported processors.

NAMD uses the popular molecular graphics program VMD for simulation setup and trajectory analysis, but is also file-compatible with AMBER, CHARMM, GROMACS and X-PLOR for force fields and is also file-compatible with ORCA and MOPAC for quantum mechanical simulations of sub regions.