The TorsionScan command enumerates conformations of a molecule using torsional scans around rotatable bonds.
TorsionScan(1) Manual Page
Name
TorsionScan - The TorsionScan command enumerates conformations of a molecule using torsional scans around rotatable bonds.
Synopsis
TorsionScan [-hV] [--sc] [--ec=30.0] [--st=-1.0] [--th=60.0] files…
Description
Options
- --ec, --energyCutoff=30.0
-
Exclude conformations with relative energies more than this cutoff (in kcal/mol).
- -h, --help
-
Print command help and exit.
- --sc, --staticComparison
-
If set, each bond is rotated independently (faster, but fewer permutations).
- --st, --saveTolerance=-1.0
-
Save out conformations with an RMSD larger than this value.
- --th, --theta=60.0
-
Step size for bond rotations (in Degrees).
- -V, --version
-
Print the Force Field X version and exit.
Arguments
- files…
-
Atomic coordinate file(s) to permute in XYZ format.