Loading doc/fix_wall_reflect.html +12 −0 Original line number Diff line number Diff line Loading @@ -35,6 +35,14 @@ by a distance delta (e.g. due to <A HREF = "fix_nve.html">fix nve</A>), then it put back inside the box by the same delta and the sign of the corresponding component of its velocity is flipped. </P> <P>When used in conjunction with <A HREF = "fix_nve.html">fix nve</A> and <A HREF = "run_style.html">run_style verlet</A>, the resultant time-integration algorithm is equivalent to the primitive splitting algorithm (PSA) described by <A HREF = "#Bond">Bond</A>. Because each reflection event divides the corresponding timestep asymmetrically, energy conservation is only satisfied to O(dt), rather than to O(dt^2) as it would be for velocity-Verlet integration without reflective walls. </P> <P>IMPORTANT NOTE: This fix performs its operations at the same point in the timestep as other time integration fixes, such as <A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nvt.html">fix nvt</A>, or <A HREF = "fix_npt.html">fix npt</A>. Loading Loading @@ -69,4 +77,8 @@ wall/lj93</A>. </P> <P><B>Default:</B> none </P> <A NAME = "Bond"></A> <P><B>(Bond)</B> Bond and Leimkuhler, SIAM J Sci Comput, 30, p 134 (2007). </P> </HTML> doc/fix_wall_reflect.txt +11 −0 Original line number Diff line number Diff line Loading @@ -32,6 +32,14 @@ by a distance delta (e.g. due to "fix nve"_fix_nve.html), then it is put back inside the box by the same delta and the sign of the corresponding component of its velocity is flipped. When used in conjunction with "fix nve"_fix_nve.html and "run_style verlet"_run_style.html, the resultant time-integration algorithm is equivalent to the primitive splitting algorithm (PSA) described by "Bond"_#Bond. Because each reflection event divides the corresponding timestep asymmetrically, energy conservation is only satisfied to O(dt), rather than to O(dt^2) as it would be for velocity-Verlet integration without reflective walls. IMPORTANT NOTE: This fix performs its operations at the same point in the timestep as other time integration fixes, such as "fix nve"_fix_nve.html, "fix nvt"_fix_nvt.html, or "fix npt"_fix_npt.html. Loading Loading @@ -65,3 +73,6 @@ wall/lj93"_fix_wall_lj93.html. "fix wall/lj93"_fix_wall_lj93.html command [Default:] none :link(Bond) [(Bond)] Bond and Leimkuhler, SIAM J Sci Comput, 30, p 134 (2007). Loading
doc/fix_wall_reflect.html +12 −0 Original line number Diff line number Diff line Loading @@ -35,6 +35,14 @@ by a distance delta (e.g. due to <A HREF = "fix_nve.html">fix nve</A>), then it put back inside the box by the same delta and the sign of the corresponding component of its velocity is flipped. </P> <P>When used in conjunction with <A HREF = "fix_nve.html">fix nve</A> and <A HREF = "run_style.html">run_style verlet</A>, the resultant time-integration algorithm is equivalent to the primitive splitting algorithm (PSA) described by <A HREF = "#Bond">Bond</A>. Because each reflection event divides the corresponding timestep asymmetrically, energy conservation is only satisfied to O(dt), rather than to O(dt^2) as it would be for velocity-Verlet integration without reflective walls. </P> <P>IMPORTANT NOTE: This fix performs its operations at the same point in the timestep as other time integration fixes, such as <A HREF = "fix_nve.html">fix nve</A>, <A HREF = "fix_nvt.html">fix nvt</A>, or <A HREF = "fix_npt.html">fix npt</A>. Loading Loading @@ -69,4 +77,8 @@ wall/lj93</A>. </P> <P><B>Default:</B> none </P> <A NAME = "Bond"></A> <P><B>(Bond)</B> Bond and Leimkuhler, SIAM J Sci Comput, 30, p 134 (2007). </P> </HTML>
doc/fix_wall_reflect.txt +11 −0 Original line number Diff line number Diff line Loading @@ -32,6 +32,14 @@ by a distance delta (e.g. due to "fix nve"_fix_nve.html), then it is put back inside the box by the same delta and the sign of the corresponding component of its velocity is flipped. When used in conjunction with "fix nve"_fix_nve.html and "run_style verlet"_run_style.html, the resultant time-integration algorithm is equivalent to the primitive splitting algorithm (PSA) described by "Bond"_#Bond. Because each reflection event divides the corresponding timestep asymmetrically, energy conservation is only satisfied to O(dt), rather than to O(dt^2) as it would be for velocity-Verlet integration without reflective walls. IMPORTANT NOTE: This fix performs its operations at the same point in the timestep as other time integration fixes, such as "fix nve"_fix_nve.html, "fix nvt"_fix_nvt.html, or "fix npt"_fix_npt.html. Loading Loading @@ -65,3 +73,6 @@ wall/lj93"_fix_wall_lj93.html. "fix wall/lj93"_fix_wall_lj93.html command [Default:] none :link(Bond) [(Bond)] Bond and Leimkuhler, SIAM J Sci Comput, 30, p 134 (2007).
