Psi4 Torsion Driver¶
Cube to generate conformers of a molecule by driving a torsion. This torsion should be specified by tagging atoms in the torsion. All other degrees of freedom are held constant while this torsion is driven.
Parameter Details¶
Calculation Parameters¶
Atom Tag String (string) : String used to tag atoms.Default: atom_tag
CPUs (integer) : The number of CPUs to run this cube withDefault: 1 Min: 1 Max: 128
Cube Metrics (string) : Set of metrics to be collectedChoices: cpu, disk, memory, network
Temporary Disk Space (MiB) (decimal) : The minimum amount of disk space in MiB (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.Default: 5120.0 Min: 128.0 Max: 8589934592
GPUs (integer) : The number of GPUs to run this cube withDefault: 0 Max: 16
Instance Tags (string) : Only run on machines with matching tags (comma separated)Default: “”
Instance Type (string) : The type of instance that this cube needs to be run on
Memory (MiB) (decimal) : The minimum amount of memory in MiBs (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.Default: 1800 Min: 256.0 Max: 8589934592
Metric Period (decimal) : How often to sample metrics, in secondsDefault: 60 Min: 1 Max: 300
Torsion Increment (decimal) : Torsion angle increment in degreesDefault: 5.0 Min: 1.0 Max: 60.0
Spot policy (string) : Control cube placement on spot market instancesDefault: ProhibitedChoices: Allowed, Preferred, NotPreferred, Prohibited, Required
Field parameters¶
Conformer Angle Field (Field Type: Float) :Default: Torsion angle
Extended Log Field (Field Type: StringVec) : Message extended log fieldDefault: Extended Log Field
in_mol_field (Field Type: Chem.Mol) : Primary Molecule Field to use as input to the cube
Log Field (Field Type: String) : Message log fieldDefault: Log Field
out_mol_field (Field Type: Chem.Mol) : Primary Molecule Field to use as output to the cube
Hardware Parameters¶
Machine hardware requirements
Memory (MiB) (decimal) : The minimum amount of memory in MiBs (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.Default: 1800 Min: 256.0 Max: 8589934592
Temporary Disk Space (MiB) (decimal) : The minimum amount of disk space in MiB (1048576 B) this cube requires. Due to overhead, request a couple hundred MiB more than required.Default: 5120.0 Min: 128.0 Max: 8589934592
GPUs (integer) : The number of GPUs to run this cube withDefault: 0 Max: 16
CPUs (integer) : The number of CPUs to run this cube withDefault: 1 Min: 1 Max: 128
Instance Type (string) : The type of instance that this cube needs to be run on
Spot policy (string) : Control cube placement on spot market instancesDefault: ProhibitedChoices: Allowed, Preferred, NotPreferred, Prohibited, Required
Instance Tags (string) : Only run on machines with matching tags (comma separated)Default: “”
Metrics Parameters¶
Cube Metric Parameters
Metric Period (decimal) : How often to sample metrics, in secondsDefault: 60 Min: 1 Max: 300
Cube Metrics (string) : Set of metrics to be collectedChoices: cpu, disk, memory, network
Tip
filename: psi4-orion/psi4_orion/psi4_cube_conf.py