Overview
NAMD, recipient of a 2002 Gordon Bell Award and a 2012 Sidney Fernbach Award, is a parallel molecular dynamics code designed for high-performance simulation of large biomolecular systems. Based on Charm++ parallel objects, NAMD scales to hundreds of cores for typical simulations and beyond 500,000 cores for the largest simulations. NAMD uses the popular molecular graphics program VMD for simulation setup and trajectory analysis, but is also file-compatible with AMBER, CHARMM, and X-PLOR. NAMD is distributed free of charge with source code.
Web Page
Versions
2.12
Flavours
1
Architecture
x86_64
Group
module load site-local
Build Details
Compiled with:
- intel/compiler/64/2017.1.132
- intel/mkl/64/2017.1.132
- intel/mpi/64/2017.1.132
- gcc/4.9.3
- tcl/8.5.13/1
- -xCORE-AVX2
- -O2
- -ip
Usage
module load namd/2.1.2/1
Example Job Scripts
None yet.
Status
Partially tested.
3
Architecture
x86_64
Group
module load site-local-development
Build Details
Compiled with:
- intel/compiler/64/2017.1.132
- intel/mkl/64/2017.1.132
- intel/mpi/64/2017.1.132
- gcc/4.9.3
- tcl/8.5.13/1
- -xCORE-AVX2
- -O2
- -ip
Usage
module load namd/2.1.2/3
Example Job Scripts
None yet.
Status
Partially tested.