nv_calc

Calculate geometrical values from current structure. Valid options are as fo llows:

nv_calc dis atom1 atom2

Calculate the distance between atom1 and atom2 and return the result.

nv_calc dih atom1 atom2 atom3 atom4

Calculate the angle between the plane containing atom1, atom2 and atom3, and the plane containng atom2, atom3 and atom4 and return the result.

nv_calc val atom1 atom2 atom3

Calculate the valance angle between atom1, atom2 and atom3 and return the result.

nv_calc vol atom1 atom2 atom3 atom4

Calculate the volume of the tetrahedron bounded by the four specified atoms.