Creates a set of conformation dependent rotamers.
test.CreateRotamers(1) Manual Page
Name
test.CreateRotamers - Creates a set of conformation dependent rotamers.
Synopsis
test.CreateRotamers [-hV] [-d=0.1] [-e=1.0] [-I=Unlimited] [-L=2] [--nbfgs=7] files…
Description
Options
- -d, --rmsd=0.1
-
RMSD cut off for rotamer exclusion: only rotamers with an RMSD greater than this cut off value to all previously saved rotamers will be kept
- -h, --help
-
Print command help and exit.
- -L, --library=2
-
Ponder and Richards (1) or Richardson (2) rotamer library.
- -V, --version
-
Print the Force Field X version and exit.
Minimization Options
- -e, --eps=1.0
-
Convergence criteria.
- -I, --iterations=Unlimited
-
Number of minimization steps.
- --nbfgs=7
-
The number of correction vectors used by the L-BFGS optimization routine (0 for steepest-decent).
Arguments
- files…
-
Atomic coordinate file in PDB or XYZ format.