Compute the force field potential energy.
Energy(1) Manual Page
Name
Energy - Compute the force field potential energy.
Synopsis
Energy [-ghmvV] [--in] [--rg] [--aa=<selection>] [--dc=0.0] [--ec=0.0] [--fl=0] [--ia=<selection>] file
Description
Options
- --dc, --densityCutoff=0.0
-
Create ARC file of structures above a specified density.
- --ec, --energyCutoff=0.0
-
Create ARC file of structures within a specified energy of the lowest energy structure.
- --fl, --findLowest=0
-
Return the n lowest energies from an ARC/PDB file.
- -g, --gradient
-
Compute the atomic gradient as well as energy.
- -h, --help
-
Print command help and exit.
- --in, --inertia
-
Print out the moments of inertia.
- -m, --moments
-
Print out electrostatic moments.
- --rg, --gyrate
-
Print out the radius of gyration.
- -v, --verbose
-
Print out all energy components for each snapshot.
- -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].
Arguments
- file
-
The atomic coordinate file in PDB or XYZ format.