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Energy(1) Manual Page

Name

Energy - Compute the force field potential energy.

Synopsis

Energy [-ghmvV] [--in] [--pb] [--rg] [--aa=<selection>] [--dc=0.0] [--ec=0.0] [--fl=0] [--ia=<selection>] [--pd=<dihedralAtoms>] file

Description

Compute the force field potential energy.

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.

--pb, --printBondedTerms

Print all bonded energy terms.

--pd, --printDihedral=<dihedralAtoms>

Atom indices to print dihedral angle values.

--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.