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ManyBody(1) Manual Page

Name

ManyBody - Run ManyBody algorithm on a system.

Synopsis

ManyBody [-EhOTVz] [--dee] [-a=0] [--ac=<selection>] [--bB=0.0] [--bC=1] [--bL=20.0] [--ch=<A>] [--clashThreshold=25.0] [--eR=none] [--fB=<finalBox>] [--fR=<final>] [--iB=<initialBox>] [--increment=3] [-l=-1] [-L=2] [--lR=<list>] [--mC=-1] [--nB=3,3,3] [--pairClashThreshold=25.0] [--pH=0] [--pr=1] [--radius=2.0] [--sR=<start>] [--tC=3.0] [--thC=3.0] [--uc=<selection>] [--window=7] file

Description

Run ManyBody algorithm on a system.

Options

-h, --help

Print command help and exit.

-V, --version

Print the Force Field X version and exit.

Many-Body Optimization Options

-a, --algorithm=0

Algorithm: default automatic settings (0), independent residues (1), all with rotamer elimination (2), all brute force (3), sliding window (4), or box optimization (5)

--dee, --deadEnd

Use dead-end elimination criteria instead of Goldstein criteria.

-E, --decompose

Print energy decomposition for the input structure (no optimization!).

--eR, --energyRestart=none

Load energy restart file from a previous run (requires that all parameters are the same).

-L, --library=2

Ponder and Richards (1) or Richardson (2) rotamer library.

--mC, --monteCarlo=-1

Follow elimination criteria with (n) Monte Carlo steps, or enumerate all remaining conformations, whichever is smaller.

-O, --noOriginal

Do not include starting coordinates as their own rotamer.

--pH, --titrationPH=0

Optimize the titration state of ASP, GLU, HIS and LYS residues at the given pH (pH = 0 turns off titration

-z, --revert

Revert unfavorable changes.

Many-Body Box Optimization Options

--bB, --boxBorderSize=0.0

Extent of overlap between optimization boxes in Angstroms.

--bC, --boxInclusionCriterion=1

Criterion to use for adding a residue to a box: (1) uses C alpha only (N1/9 for nucleic acids), (2) uses any atom, and (3) uses any rotamer

--bL, --approxBoxLength=20.0

Approximate side lengths of boxes to be constructed (over-rides numXYZBoxes).

--fB, --finalBox=<finalBox>

Final box to optimize.

--iB, --initialBox=<initialBox>

Initial box to optimize.

--nB, --numBoxes=3,3,3

Specify number of boxes along X, Y, and Z (default: 3,3,3)

Many-Body Window Optimization Options

--increment=3

Sliding window increment.

--window=7

Size of the sliding window with respect to adjacent residues.

Many-Body Energy Expansion and Cut-off Options

--clashThreshold=25.0

The threshold for pruning clashes.

--pairClashThreshold=25.0

The threshold for pruning pair clashes.

--pr, --prune=1

Prune no clashes (0), only single clashes (1), or all clashes (2)

--radius=2.0

The sliding box and window cutoff radius (Angstroms).

-T, --threeBody

Include 3-Body interactions in the elimination criteria.

--tC, --twoBodyCutoff=3.0

Cutoff distance for two body interactions.

--thC, --threeBodyCutoff=3.0

Cutoff distance for three-body interactions.

Many-Body Residue Selection Options

--ch, --chain=<A>

Include only specified chain ID (default: all chains).

--fR, --final=<final>

Final residue to optimize (default: all residues).

--lR, --listResidues=<list>

Select a list of residues to optimize (eg. A11,A24,B40).

--sR, --start=<start>

Starting residue to optimize (default: all residues).

Alchemical Options

--ac, --alchemicalAtoms=<selection>

Specify alchemical atoms [ALL, NONE, Range(s): 1-3,6-N].

-l, --lambda=-1

Initial lambda value.

--uc, --unchargedAtoms=<selection>

Specify atoms without electrostatics [ALL, NONE, Range(s): 1-3,6-N].

Arguments

file

XYZ or PDB input file.