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

Flip 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 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

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

Show contacts

Showing the graphical representation of the contact matrix of specific elements of a molecular system or two different molecular systems

Translate

Translating a molecular system