Types of internal coordinates for the definition of m

The matrix m is assumed to be a diagonal matrix. For each type of coordinate a different value for the force constants m_ii can be read in. Types of coordinates are:

stre

bond stretch (default: 0.5)

invr

inverse bond stretch (default: 0.5)

bend

bond angle (default: 0.2)

outp

Out of plane angle (default: 0.2)

tors

dihedral or ``torsional'' angle (default: 0.2)

linc

Special angle coordinate for collinear chains, bending of the chain a-b-c in the plane of b-c-d (default: 0.2)

linp

bending of the chain a-b-c perpendicular to the plane of b-c-d
(default: 0.2)

wstr

stretch of a ``weak'' bond, i.e. the bond is assumed to have a very low force constant, e.g. a ``hydrogen bond'' or a ``van der Waals bond''
(default: 0.05)

winv

inverse stretch of a weak bond (default: 0.05)

wbnd

bond angle involving at least one weak bond (default: 0.02)

wout

Out of plane angle for weak bonds (default: 0.02)

wtor

dihedral angle for weak bonds (default: 0.02)

wlnc

linc coordinate for weak bonds (default: 0.02)

wlnp

linp coordinate for weak bonds (default: 0.02)