Loading doc/src/Eqs/dreiding_hbond.jpg→doc/src/JPG/dreiding_hbond.jpg (20.9 KiB) File moved. View file doc/src/Eqs/umbrella.jpg→doc/src/JPG/umbrella.jpg (20 KiB) File moved. View file doc/src/improper_fourier.txt +1 −1 Original line number Diff line number Diff line Loading @@ -27,7 +27,7 @@ The {fourier} improper style uses the following potential: where K is the force constant and omega is the angle between the IL axis and the IJK plane: :c,image(Eqs/umbrella.jpg) :c,image(JPG/umbrella.jpg) If all parameter (see bellow) is not zero, the all the three possible angles will taken in account. Loading doc/src/improper_inversion_harmonic.txt +1 −1 Original line number Diff line number Diff line Loading @@ -28,7 +28,7 @@ where K is the force constant and omega is the angle evaluated for all three axis-plane combinations centered around the atom I. For the IL axis and the IJK plane omega looks as follows: :c,image(Eqs/umbrella.jpg) :c,image(JPG/umbrella.jpg) Note that the {inversion/harmonic} angle term evaluation differs to the "improper_umbrella"_improper_umbrella.html due to the cyclic Loading doc/src/improper_umbrella.txt +1 −1 Original line number Diff line number Diff line Loading @@ -29,7 +29,7 @@ commonly referred to as a classic inversion and used in the where K is the force constant and omega is the angle between the IL axis and the IJK plane: :c,image(Eqs/umbrella.jpg) :c,image(JPG/umbrella.jpg) If omega0 = 0 the potential term has a minimum for the planar structure. Otherwise it has two minima at +/- omega0, with a barrier Loading Loading
doc/src/improper_fourier.txt +1 −1 Original line number Diff line number Diff line Loading @@ -27,7 +27,7 @@ The {fourier} improper style uses the following potential: where K is the force constant and omega is the angle between the IL axis and the IJK plane: :c,image(Eqs/umbrella.jpg) :c,image(JPG/umbrella.jpg) If all parameter (see bellow) is not zero, the all the three possible angles will taken in account. Loading
doc/src/improper_inversion_harmonic.txt +1 −1 Original line number Diff line number Diff line Loading @@ -28,7 +28,7 @@ where K is the force constant and omega is the angle evaluated for all three axis-plane combinations centered around the atom I. For the IL axis and the IJK plane omega looks as follows: :c,image(Eqs/umbrella.jpg) :c,image(JPG/umbrella.jpg) Note that the {inversion/harmonic} angle term evaluation differs to the "improper_umbrella"_improper_umbrella.html due to the cyclic Loading
doc/src/improper_umbrella.txt +1 −1 Original line number Diff line number Diff line Loading @@ -29,7 +29,7 @@ commonly referred to as a classic inversion and used in the where K is the force constant and omega is the angle between the IL axis and the IJK plane: :c,image(Eqs/umbrella.jpg) :c,image(JPG/umbrella.jpg) If omega0 = 0 the potential term has a minimum for the planar structure. Otherwise it has two minima at +/- omega0, with a barrier Loading
