Structure#

Align principal axes

Aligning the principal inertia or geometric axes of a molecular system over a reference coordinates axes

Center

Centering a molecular system

Flip

Flipping a molecular system over a plane

Get angles

Getting the angles between specific triplets of atoms of a molecular system

Get center

Getting the center of a molecular system

Get contacts

Getting the contact matrix of specific elements of a molecular system or two different molecular systems

Get dihedral angles

Getting the dihedral angles of a molecular system

Get distances

Getting the distance between specific elements of a molecular system or two different molecular systems

Get least RMSD

Getting the least RMSD of a molecular system from a reference molecular system

Get maximum distances

Getting the maximum distance between specific groups of elements of a molecular system or two different molecular systems

Get minimum distances

Getting the minimum distance between specific groups of elements of a molecular system or two different molecular systems

Get neighbors

Getting the list of neighboring elements or groups of elements of a molecular system from specific elements or group of elements of another molecular system

Get least squares plane

Fitting unweighted planes and measuring planarity of selected atom groups

Get principal axes

Getting the principal inertia or geometric axes of a molecular system

Get radius of gyration

Getting radius of gyration of a molecular system

Get RMSD

Getting the RMSD of a molecular system from a reference molecular system

Get RMSF

Getting per-atom root-mean-square fluctuations over a trajectory

Get secondary structure

Assigning secondary structure elements to amino acid residues across molecular structures

Least RMSD align

Aligning the structure of a molecular system over a reference molecular system

Least RMSD fit

Fitting the structure of a molecular system over a reference molecular system

Move away

Moving away a molecular system from another molecular system

Principal component analysis

Principal component analysis

Rotate

Rotating a molecular system

Set dihedral angles

Setting new dihedral angles values in a molecular system

Shift dihedral angles

Shifting dihedral angles in a molecular system

Translate

Translating a molecular system