Test the potential energy gradient.
test.Gradient(1) Manual Page
Name
test.Gradient - Test the potential energy gradient.
Synopsis
test.Gradient [-hvV] [--aa=<selection>] [-d=1.0e-5 Å] [--ga=ALL] [--ia=<selection>] [--tol=1.0e-3 kcal/mol/Å] file
Description
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.