NAMD

Owned by UKY CCS RCD
Aug 08, 2024
1 min read

Software Description:

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.


Software Home Page: NAMD


Software Documentation:

To run this software in a Linux environment on LCC,
run the command(s):

#To load module per version of your choice
module load
ccs/NAMD/2.13/NAMD_2.13_Linux-x86_64-ibverbs-smp-CUDA
ccs/NAMD/2.13/NAMD_2.13_Linux-x86_64-ibverbs-smp
ccs/NAMD/2.13/NAMD_2.13_Linux-x86_64-ibverbs
ccs/NAMD/2.13/NAMD_2.13_Linux-x86_64-multicore-CUDA
ccs/NAMD/2.13/NAMD_2.13_Linux-x86_64-multicore
ccs/NAMD/2.13/NAMD_2.13_Linux-x86_64-verbs-smp-CUDA
ccs/NAMD/2.13/NAMD_2.13_Linux-x86_64-verbs-smp
ccs/NAMD/2.13/NAMD_2.13_Linux-x86_64-verbs



#To unload module per version of your choice
module unload 
ccs/NAMD/2.13/NAMD_2.13_Linux-x86_64-ibverbs-smp-CUDA
ccs/NAMD/2.13/NAMD_2.13_Linux-x86_64-ibverbs-smp
ccs/NAMD/2.13/NAMD_2.13_Linux-x86_64-ibverbs
ccs/NAMD/2.13/NAMD_2.13_Linux-x86_64-multicore-CUDA
ccs/NAMD/2.13/NAMD_2.13_Linux-x86_64-multicore
ccs/NAMD/2.13/NAMD_2.13_Linux-x86_64-verbs-smp-CUDA
ccs/NAMD/2.13/NAMD_2.13_Linux-x86_64-verbs-smp
ccs/NAMD/2.13/NAMD_2.13_Linux-x86_64-verbs

Center for Computational Sciences