Loading doc/minimize.html +4 −4 Original line number Original line Diff line number Diff line Loading @@ -61,8 +61,8 @@ system as a function of the N atom coordinates: <CENTER><IMG SRC = "Eqs/min_energy.jpg"> <CENTER><IMG SRC = "Eqs/min_energy.jpg"> </CENTER> </CENTER> <P>where the first term is the sum of all non-bonded pairwise <P>where the first term is the sum of all non-bonded pairwise interactions including long-range interactions (Coulombic), the 2nd interactions including long-range Coulombic interactions, the 2nd thru thru fifth terms are bond, angle, dihedral, and improper interactions 5th terms are bond, angle, dihedral, and improper interactions respectively, and the last term is constraints due to fixes, such as respectively, and the last term is constraints due to fixes, such as energy/force interactions with a wall. See the discussion below about energy/force interactions with a wall. See the discussion below about which fix commands affect minimization. which fix commands affect minimization. Loading @@ -70,8 +70,8 @@ which fix commands affect minimization. <P>The starting point for the minimization is the current configuration <P>The starting point for the minimization is the current configuration of the atoms. Note that the minimizer only attempts to find a local of the atoms. Note that the minimizer only attempts to find a local energy minimum, not a global minimum. In a mathematical sense, there energy minimum, not a global minimum. In a mathematical sense, there is no guarantee of even finding a local minimum in some cases with is no guarantee in some cases of even finding a local minimum if the these algorithms. objective function is ill-behaved. </P> </P> <HR> <HR> Loading doc/minimize.txt +4 −4 Original line number Original line Diff line number Diff line Loading @@ -58,8 +58,8 @@ system as a function of the N atom coordinates: :c,image(Eqs/min_energy.jpg) :c,image(Eqs/min_energy.jpg) where the first term is the sum of all non-bonded pairwise where the first term is the sum of all non-bonded pairwise interactions including long-range interactions (Coulombic), the 2nd interactions including long-range Coulombic interactions, the 2nd thru thru fifth terms are bond, angle, dihedral, and improper interactions 5th terms are bond, angle, dihedral, and improper interactions respectively, and the last term is constraints due to fixes, such as respectively, and the last term is constraints due to fixes, such as energy/force interactions with a wall. See the discussion below about energy/force interactions with a wall. See the discussion below about which fix commands affect minimization. which fix commands affect minimization. Loading @@ -67,8 +67,8 @@ which fix commands affect minimization. The starting point for the minimization is the current configuration The starting point for the minimization is the current configuration of the atoms. Note that the minimizer only attempts to find a local of the atoms. Note that the minimizer only attempts to find a local energy minimum, not a global minimum. In a mathematical sense, there energy minimum, not a global minimum. In a mathematical sense, there is no guarantee of even finding a local minimum in some cases with is no guarantee in some cases of even finding a local minimum if the these algorithms. objective function is ill-behaved. :line :line Loading Loading
doc/minimize.html +4 −4 Original line number Original line Diff line number Diff line Loading @@ -61,8 +61,8 @@ system as a function of the N atom coordinates: <CENTER><IMG SRC = "Eqs/min_energy.jpg"> <CENTER><IMG SRC = "Eqs/min_energy.jpg"> </CENTER> </CENTER> <P>where the first term is the sum of all non-bonded pairwise <P>where the first term is the sum of all non-bonded pairwise interactions including long-range interactions (Coulombic), the 2nd interactions including long-range Coulombic interactions, the 2nd thru thru fifth terms are bond, angle, dihedral, and improper interactions 5th terms are bond, angle, dihedral, and improper interactions respectively, and the last term is constraints due to fixes, such as respectively, and the last term is constraints due to fixes, such as energy/force interactions with a wall. See the discussion below about energy/force interactions with a wall. See the discussion below about which fix commands affect minimization. which fix commands affect minimization. Loading @@ -70,8 +70,8 @@ which fix commands affect minimization. <P>The starting point for the minimization is the current configuration <P>The starting point for the minimization is the current configuration of the atoms. Note that the minimizer only attempts to find a local of the atoms. Note that the minimizer only attempts to find a local energy minimum, not a global minimum. In a mathematical sense, there energy minimum, not a global minimum. In a mathematical sense, there is no guarantee of even finding a local minimum in some cases with is no guarantee in some cases of even finding a local minimum if the these algorithms. objective function is ill-behaved. </P> </P> <HR> <HR> Loading
doc/minimize.txt +4 −4 Original line number Original line Diff line number Diff line Loading @@ -58,8 +58,8 @@ system as a function of the N atom coordinates: :c,image(Eqs/min_energy.jpg) :c,image(Eqs/min_energy.jpg) where the first term is the sum of all non-bonded pairwise where the first term is the sum of all non-bonded pairwise interactions including long-range interactions (Coulombic), the 2nd interactions including long-range Coulombic interactions, the 2nd thru thru fifth terms are bond, angle, dihedral, and improper interactions 5th terms are bond, angle, dihedral, and improper interactions respectively, and the last term is constraints due to fixes, such as respectively, and the last term is constraints due to fixes, such as energy/force interactions with a wall. See the discussion below about energy/force interactions with a wall. See the discussion below about which fix commands affect minimization. which fix commands affect minimization. Loading @@ -67,8 +67,8 @@ which fix commands affect minimization. The starting point for the minimization is the current configuration The starting point for the minimization is the current configuration of the atoms. Note that the minimizer only attempts to find a local of the atoms. Note that the minimizer only attempts to find a local energy minimum, not a global minimum. In a mathematical sense, there energy minimum, not a global minimum. In a mathematical sense, there is no guarantee of even finding a local minimum in some cases with is no guarantee in some cases of even finding a local minimum if the these algorithms. objective function is ill-behaved. :line :line Loading
