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HEAD|Generating topologies and coordinates
editconf|edits the box and writes subgroups
g_protonate|protonates structures
g_x2top|generates a primitive topology from coordinates
genbox|solvates a system
genconf|multiplies a conformation in 'random' orientations
genion|generates mono atomic ions on energetically favorable positions
genrestr|generates position restraints or distance restraints for index groups
pdb2gmx|converts coordinate files to topology and FF-compliant coordinate files
END
HEAD|Running a simulation
grompp|makes a run input file
mdrun|performs a simulation, do a normal mode analysis or an energy minimization
tpbconv|makes a run input file for restarting a crashed run
END
HEAD|Viewing trajectories
g_nmtraj|generate a virtual trajectory from an eigenvector
ngmx|displays a trajectory
END
HEAD|Processing energies
g_enemat|extracts an energy matrix from an energy file
g_energy|writes energies to xvg files and displays averages
mdrun|with -rerun (re)calculates energies for trajectory frames
END
HEAD|Converting files
editconf|converts and manipulates structure files
eneconv|converts energy files
g_sigeps|convert c6/12 or c6/cn combinations to and from sigma/epsilon
trjcat|concatenates trajectory files
trjconv|converts and manipulates trajectory files
xpm2ps|converts XPM matrices to encapsulated postscript (or XPM)
END
HEAD|Tools
g_analyze|analyzes data sets
g_dyndom|interpolate and extrapolate structure rotations
g_filter|frequency filters trajectories, useful for making smooth movies
g_lie|free energy estimate from linear combinations
g_morph|linear interpolation of conformations
g_pme_error|estimates the error of using PME with a given input file
g_select|selects groups of atoms based on flexible textual selections
g_sham|read/write xmgr and xvgr data sets
g_spatial|calculates the spatial distribution function
g_traj|plots x, v and f of selected atoms/groups (and more) from a trajectory
g_tune_pme|time mdrun as a function of PME nodes to optimize settings
g_wham|weighted histogram analysis after umbrella sampling
gmxcheck|checks and compares files
gmxdump|makes binary files human readable
make_ndx|makes index files
mk_angndx|generates index files for g_angle
trjorder|orders molecules according to their distance to a group
xpm2ps|convert XPM (XPixelMap) file to postscript
END
HEAD|Distances between structures
g_cluster|clusters structures
g_confrms|fits two structures and calculates the rmsd
g_rms|calculates rmsd's with a reference structure and rmsd matrices
g_rmsf|calculates atomic fluctuations
END
HEAD|Distances in structures over time
g_bond|calculates distances between atoms
g_dist|calculates the distances between the centers of mass of two groups
g_mindist|calculates the minimum distance between two groups
g_mdmat|calculates residue contact maps
g_polystat|calculates static properties of polymers
g_rmsdist|calculates atom pair distances averaged with power -2, -3 or -6
END
HEAD|Mass distribution properties over time
g_gyrate|calculates the radius of gyration
g_msd|calculates mean square displacements
g_polystat|calculates static properties of polymers
g_rdf|calculates radial distribution functions
g_rotacf|calculates the rotational correlation function for molecules
g_rotmat|plots the rotation matrix for fitting to a reference structure
g_traj|plots x, v, f, box, temperature and rotational energy
g_vanhove|calculates Van Hove displacement functions
END
HEAD|Analyzing bonded interactions
g_angle|calculates distributions and correlations for angles and dihedrals
g_bond|calculates bond length distributions
g_dih|analyzes dihedral transitions
mk_angndx|generates index files for g_angle
END
HEAD|Structural properties
g_anadock|cluster structures from Autodock runs
g_bundle|analyzes bundles of axes, e.g. helices
g_clustsize|calculate size distributions of atomic clusters
g_disre|analyzes distance restraints
g_hbond|computes and analyzes hydrogen bonds
g_order|computes the order parameter per atom for carbon tails
g_principal|calculates axes of inertia for a group of atoms
g_rdf|calculates radial distribution functions
g_saltbr|computes salt bridges
g_sas|computes solvent accessible surface area
g_sgangle|computes the angle and distance between two groups
g_sorient|analyzes solvent orientation around solutes
g_spol|analyzes solvent dipole orientation and polarization around solutes
END
HEAD|Kinetic properties
g_bar|calculates free energy difference estimates through Bennett's acceptance ratio
g_current|calculate current autocorrelation function of system
g_principal|calculate principal axes of inertion for a group of atoms
g_tcaf|calculates viscosities of liquids
g_traj|plots x, v, f, box, temperature and rotational energy
g_vanhove|compute Van Hove correlation function
g_velacc|calculates velocity autocorrelation functions
END
HEAD|Electrostatic properties
g_current|calculates dielectric constants for charged systems
g_dielectric|calculates frequency dependent dielectric constants
g_dipoles|computes the total dipole plus fluctuations
g_potential|calculates the electrostatic potential across the box
g_spol|analyze dipoles around a solute
genion|generates mono atomic ions on energetically favorable positions
END
HEAD|Protein-specific analysis
do_dssp|assigns secondary structure and calculates solvent accessible surface area
g_chi|calculates everything you want to know about chi and other dihedrals
g_helix|calculates basic properties of alpha helices
g_helixorient|calculates local pitch/bending/rotation/orientation inside helices
g_rama|computes Ramachandran plots
g_wheel|plots helical wheels
g_xrama|shows animated Ramachandran plots
END
HEAD|Interfaces
g_bundle|analyzes bundles of axes, e.g. transmembrane helices
g_density|calculates the density of the system
g_densmap|calculates 2D planar or axial-radial density maps
g_densorder|calculate surface fluctuations
g_h2order|computes the orientation of water molecules
g_hydorder|computes tetrahedrality parameters around a given atom
g_order|computes the order parameter per atom for carbon tails
g_membed|embeds a protein into a lipid bilayer
g_potential|calculates the electrostatic potential across the box
END
HEAD|Covariance analysis
g_anaeig|analyzes the eigenvectors
g_covar|calculates and diagonalizes the covariance matrix
make_edi|generate input files for essential dynamics sampling
END
HEAD|Normal modes
g_anaeig|analyzes the normal modes
g_nmeig|diagonalizes the Hessian
g_nmtraj|generate oscillating trajectory of an eigenmode
g_nmens|generates an ensemble of structures from the normal modes
grompp|makes a run input file
mdrun|finds a potential energy minimum and calculates the Hessian
END
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