git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11651 f3b2605a-c512-4ea7-a41b-209d697bcdaa

doc/kspace_style.html

@@ -200,12 +200,12 @@ angstroms instead of 10 angstroms) provides better MSM accuracy for
 both the real space and grid computed forces.
 </P>
 <P>Currently calculation of the full pressure tensor in MSM is expensive.
-Using the <A HREF = "kspace_modify.html">kspace_modify</A>
+Using the <A HREF = "kspace_modify.html">kspace_modify</A> <I>pressure/scalar yes</I>
-<I>pressure/scalar yes</I> command provides a less expensive way to compute the
+command provides a less expensive way to compute the scalar pressure
-scalar pressure (Pxx + Pyy + Pzz)/3.0. The scalar pressure can be used, for example,
+(Pxx + Pyy + Pzz)/3.0. The scalar pressure can be used, for example,
-to run an isotropic barostat. If the full pressure tensor is needed, then
+to run an isotropic barostat. If the full pressure tensor is needed,
-calculating the pressure at every timestep or using a fixed pressure
+then calculating the pressure at every timestep or using a fixed
-simulation with MSM will cause the code to run slower.
+pressure simulation with MSM will cause the code to run slower.
 </P>
 <HR>
 
@@ -223,16 +223,20 @@ to determine the number of K-space vectors for style <I>ewald</I> or the
 grid size for style <I>pppm</I> or <I>msm</I>. 
 </P>
 <P>Note that style <I>pppm</I> only computes the grid size at the beginning of
-a simulation, so if the length or triclinic tilt of the simulation cell
+a simulation, so if the length or triclinic tilt of the simulation
-increases dramatically during the course of the simulation, the accuracy
+cell increases dramatically during the course of the simulation, the
-of the simulation may degrade. For example, for a triclinic system with 
+accuracy of the simulation may degrade.  Likewise, if the
-all three tilt factors set to the maximum limit, the PPPM grid should be
+<A HREF = "kspace_modify.html">kspace_modify slab</A> option is used with
-increased roughly by a factor of 1.5 in the y direction and 2.0 in the z
+shrink-wrap boundaries in the z-dimension, and the box size changes
-direction as compared to the same system using a cubic orthogonal simulation
+dramatically in z.  For example, for a triclinic system with all three
-cell. One way to ensure the accuracy requirement is being met is to run a 
+tilt factors set to the maximum limit, the PPPM grid should be
-short simulation at the maximum expected tilt or length, note the required
+increased roughly by a factor of 1.5 in the y direction and 2.0 in the
-grid size, and then use the <A HREF = "kspace_modify.html">kspace_modify</A> <I>mesh</I> 
+z direction as compared to the same system using a cubic orthogonal
-command to manually set the PPPM grid size to this value.
+simulation cell. One way to ensure the accuracy requirement is being
+met is to run a short simulation at the maximum expected tilt or
+length, note the required grid size, and then use the
+<A HREF = "kspace_modify.html">kspace_modify</A> <I>mesh</I> command to manually set the
+PPPM grid size to this value.
 </P>
 <P>RMS force errors in real space for <I>ewald</I> and <I>pppm</I> are estimated
 using equation 18 of <A HREF = "#Kolafa">(Kolafa)</A>, which is also referenced as

doc/kspace_style.txt

@@ -193,12 +193,12 @@ angstroms instead of 10 angstroms) provides better MSM accuracy for
 both the real space and grid computed forces.
 
 Currently calculation of the full pressure tensor in MSM is expensive.
-Using the "kspace_modify"_kspace_modify.html
+Using the "kspace_modify"_kspace_modify.html {pressure/scalar yes}
-{pressure/scalar yes} command provides a less expensive way to compute the
+command provides a less expensive way to compute the scalar pressure
-scalar pressure (Pxx + Pyy + Pzz)/3.0. The scalar pressure can be used, for example,
+(Pxx + Pyy + Pzz)/3.0. The scalar pressure can be used, for example,
-to run an isotropic barostat. If the full pressure tensor is needed, then
+to run an isotropic barostat. If the full pressure tensor is needed,
-calculating the pressure at every timestep or using a fixed pressure
+then calculating the pressure at every timestep or using a fixed
-simulation with MSM will cause the code to run slower.
+pressure simulation with MSM will cause the code to run slower.
 
 :line
 
@@ -216,16 +216,20 @@ to determine the number of K-space vectors for style {ewald} or the
 grid size for style {pppm} or {msm}. 
 
 Note that style {pppm} only computes the grid size at the beginning of
-a simulation, so if the length or triclinic tilt of the simulation cell
+a simulation, so if the length or triclinic tilt of the simulation
-increases dramatically during the course of the simulation, the accuracy
+cell increases dramatically during the course of the simulation, the
-of the simulation may degrade. For example, for a triclinic system with 
+accuracy of the simulation may degrade.  Likewise, if the
-all three tilt factors set to the maximum limit, the PPPM grid should be
+"kspace_modify slab"_kspace_modify.html option is used with
-increased roughly by a factor of 1.5 in the y direction and 2.0 in the z
+shrink-wrap boundaries in the z-dimension, and the box size changes
-direction as compared to the same system using a cubic orthogonal simulation
+dramatically in z.  For example, for a triclinic system with all three
-cell. One way to ensure the accuracy requirement is being met is to run a 
+tilt factors set to the maximum limit, the PPPM grid should be
-short simulation at the maximum expected tilt or length, note the required
+increased roughly by a factor of 1.5 in the y direction and 2.0 in the
-grid size, and then use the "kspace_modify"_kspace_modify.html {mesh} 
+z direction as compared to the same system using a cubic orthogonal
-command to manually set the PPPM grid size to this value.
+simulation cell. One way to ensure the accuracy requirement is being
+met is to run a short simulation at the maximum expected tilt or
+length, note the required grid size, and then use the
+"kspace_modify"_kspace_modify.html {mesh} command to manually set the
+PPPM grid size to this value.
 
 RMS force errors in real space for {ewald} and {pppm} are estimated
 using equation 18 of "(Kolafa)"_#Kolafa, which is also referenced as