Synopsis

test.Gradient [-hvV] [--aa=<selection>] [-d=1.0e-5 Å] [--ga=ALL] [--ia=<selection>] [--tol=1.0e-3 kcal/mol/Å] file

Description

Test the potential energy gradient.

Options

-h, --help

Print command help and exit.

-V, --version

Print the Force Field X version and exit.

Atom Selection Options

--aa, --active=<selection>

Ranges of active atoms [NONE, ALL, Range(s): 1-3,6-N].

--ia, --inactive=<selection>

Ranges of inactive atoms [NONE, ALL, Range(s): 1-3,6-N].

Gradient Options

-d, --dx=1.0e-5 Å

Finite-difference step size.

--ga, --gradientAtoms=ALL

Ranges of degrees of freedom to test [ALL, NONE, Range(s): 1-3,6-N].

--tol, --tolerance=1.0e-3 kcal/mol/Å

Gradient error tolerance.

-v, --verbose

Print out the energy for each step.

Arguments

file

A PDB or XYZ coordinate file.