ADD_TORS

NAME
ADD_TORS - Add the torsional angle between four atoms to the list of the reaction coordinates.

SYNOPSIS
ADD_TORS    iat1    iat2    iat3    iat4    w

DESCRIPTION
This command adds to the list of the reaction coordinates of a metadynamics simulation the torsional angle between atom iat1, iat2, iat3 and iat4. The axis of the torsion is defined by the atoms iat2 and iat3. The numeric order of the atom indices iat1, iat2, iat3, iat4 is that specified in the topology file (see 10.3). The repulsive potential terms deposed in the space of the reaction coordinates during the simulation (see 6.3.3) will have a width w (in arc degrees) in the direction of this angle.

EXAMPLES
ADD_TORS 1 5 8 11 4.0
Add the torsional angle between atom 1, atom 5, atom 8 and atom 11 to the list of the reaction coordinates.