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NAMD
provides major enhancements in ..." />
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made with VMD
The 2.12 release of
the molecular dynamics program NAMD
provides major enhancements in performance, flexibility, and accuracy,
complementing the greatly enhanced usability provided by the
QwikMD GUI released in
VMD 1.9.3.
NVIDIA GPU-accelerated simulations with NAMD 2.12 are up to three times as
fast as 2.11, particularly for implicit solvent simulations and
single-node simulations of smaller systems.
NAMD 2.12 is also optimized for the new Intel Xeon Phi KNL processors found in
Argonne Theta,
NERSC Cori,
and
TACC Stampede 2.
NAMD 2.12 builds on the asynchronous multi-copy scripting capabilities introduced in
NAMD 2.11
with the ability to modify and reload the molecular structure,
enabling development of grand canonical and constant pH ensemble methods,
as well as an optional Python interface for advanced on-the-fly analysis.
Finally, NAMD 2.12 provides a complete, no-recompilation-needed
interface for hybrid QM/MM
with both the semi-empirical code MOPAC and the ab initio/DFT code ORCA.
More on new features in the 2.12 release of NAMD can be found
here.
NAMD is available free-of-charge as source code, precompiled binaries,
pre-installed at supercomputer centers, and now jointly with VMD as
one-click interactive molecular modeling
on the Amazon cloud.