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 Original line 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 where K is the force constant and omega is the angle between the IL axis and the IJK plane: 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. 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 Original line 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 all three axis-plane combinations centered around the atom I. For the IL axis and the IJK plane omega looks as follows: 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 Note that the {inversion/harmonic} angle term evaluation differs to the "improper_umbrella"_improper_umbrella.html due to the cyclic the "improper_umbrella"_improper_umbrella.html due to the cyclic Loading doc/src/improper_umbrella.txt +1 −1 Original line number Original line 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 where K is the force constant and omega is the angle between the IL axis and the IJK plane: 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 If omega0 = 0 the potential term has a minimum for the planar structure. Otherwise it has two minima at +/- omega0, with a barrier structure. Otherwise it has two minima at +/- omega0, with a barrier Loading Loading
doc/src/improper_fourier.txt +1 −1 Original line number Original line 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 where K is the force constant and omega is the angle between the IL axis and the IJK plane: 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. 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 Original line 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 all three axis-plane combinations centered around the atom I. For the IL axis and the IJK plane omega looks as follows: 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 Note that the {inversion/harmonic} angle term evaluation differs to the "improper_umbrella"_improper_umbrella.html due to the cyclic the "improper_umbrella"_improper_umbrella.html due to the cyclic Loading
doc/src/improper_umbrella.txt +1 −1 Original line number Original line 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 where K is the force constant and omega is the angle between the IL axis and the IJK plane: 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 If omega0 = 0 the potential term has a minimum for the planar structure. Otherwise it has two minima at +/- omega0, with a barrier structure. Otherwise it has two minima at +/- omega0, with a barrier Loading
