Bsoft program

bmonte

Usage: bmonte [options] input.pdb output.pdb

Minimizes the energy of a set of molecular structures using a Monte Carlo Metropolis algorithm.
The -grid and -orientation options only work with rigid bodies, not atoms, and their output is to a model parameter file (.star).

Actions:

-rigid molRigidity: all/whole = single rigid body (default),
group = each file with a molecule group is a rigid body,
molecule = each molecule is a rigid body,
atom = each atom can move.
-concurrentRun all models simultaneously (default each model separately),
-grid 3.5,5,4.2Search on a grid with this sampling and within the bounding box (angstroms).
-orientations 12.5Search all orientations with the given angular step size (degrees).

Parameters:

-verbose 7Verbosity of output.
-sampling 1.5,1.5,1.5Sampling (A/pixel; a single value can be given).
-bbox 0,82.5,50,50,80,50Bounding box center and size (default from coordinates or map).
-wrapWrap around (periodic boundaries).
-resolution 20Resolution limit (angstrom).
-iterations 60Maximum number of iterations (default 1).
-Kbond 150Bond strength (default 0).
-Kangle 4Angle strength (default 0).
-Kvdw 0.1Van der Waals strength (default 0).
-Kelectrostatic 0.4Electrostatic strength (default 0).
-Kseparation 0.02Separation energy constant (default 0).
-Kmap 1.5Map energy constant (default 1 if -Map option is used).
-separation 4.5Separation distance for overlap calculation (default 4 A).
-cutoff 7.8Distance cutoff for non-bonded forces (default 5 A).
-beta 12Inverse of mean energy per atom and degree of freedom (default 10).
-angle 1.5Maximum angular increment per iteration (default 1 degree).
-shift 3.1Maximum shift per iteration (default 1 angstrom).
-bondsteps 5Number of steps along a bond for map fitting (default none).
-location 12,5.3,6Location of harmonic force to apply to center-of-mass.
-Klocation 16.8,0.2Magnitude of harmonic force and decay constant.
-SS 2.05Set disulphide reference bond length.

Input:

-parameters md.starMolecular dynamics parameter file.
-Model locations.starModel parameter file with initial rigid body locations.
-Map file.mapMap to use as an additional restraint.
-Mask mask.mrcMask to limit grid-searches (must be byte data type).

Bsoft version 2.0.7-20200917 (64 bit)


Generated by bdoc.pl on Mon Oct 26 08:20:11 2020


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