paths¶
Allows user to specify paths for certain resources, including external applications. By default, pestifer
expects that all external applications are already in the user’s PATH. If not, this attribute should be used
to specify the paths to these applications.
Single-valued attributes:
namd2: Path for namd2 executable (default: namd2)
namd3: Path for namd3 executable, CPU version (default: namd3)
namd3gpu: Path for the GPU-resident namd3 executable. Defaults to namd3 (same binary), which is correct when a single module-loaded binary handles both CPU and GPU modes. On a workstation where the GPU-resident build is a separate binary, set this to its path. (default: namd3)
charmrun: Path for charmrun executable (default: charmrun)
vmd: Path for vmd executable (default: vmd)
packmol: Path to packmol executable (default: packmol)
catdcd: Path to catdcd executable (default: catdcd)