namd¶
These are specifications for NAMD3, including default input configuration parameters for various classes of simulations.
Single-valued attributes:
namd-version: version of NAMD to run (default: 3)
processor-type: Deprecated and ignored: GPU mode is now auto-detected by comparing paths.namd3 and paths.namd3gpu. This entry is accepted for backward compatibility but has no effect. (default: cpu)
ncpus: number of processing elements (PEs) for NAMD; 0 means auto-detect from SLURM environment or local CPU count (default: 0)
Container-like attributes: