The angl angle energy is the sum of Nangle terms where each term has the form:
kangl ( qijk - qo )2
where kangl is a force constant, qijk the current angle spanned by atoms atomi, atomj and atomk and qo is the equilibrium angle. (The angle energy function should properly include a one half factor; therefore, what we consider to be the force constant is actually half the value of a proper force constant.) The angl record in the descriptor file has the form
angl Nangle atomi atomj atomk kangl qo ... ... ... ... ...
The angl record starts with the keyword angl followed by the number of angles Nangle, then Nangle lines of five fields each: the three atoms that span an angle atomi, atomj and atomk, the angle force constant kangl and the equilibrium value of that angle qo. Example
angl 281 84 82 18268.3 1.61792 84 87 85 18268.3 1.42419
An angl record containing two angles. The first angle is spanned by atoms 81, 84 and 82 and the second angle is spanned by atoms 84, 87 and 85. Both angles have the same force constant of 18268.3 CEU radian-2 (43.7 kcal/mol/radian2). The first angle has an equilibrium angle of 1.61792 radians (92.7 degrees).
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