Synopsis

test.CreateRotamers [-hV] [-d=0.1] [-e=1.0] [-I=Unlimited] [-L=2] [--nbfgs=7] files…​

Description

Creates a set of conformation dependent rotamers.

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.