diff --git a/doc/change_box.html b/doc/change_box.html index d3b73f822d..898afe960d 100644 --- a/doc/change_box.html +++ b/doc/change_box.html @@ -127,15 +127,15 @@ changed from its initial 3d configuration; see the changes dramatically, the mapping of processors to the simulation box may not end up as optimal as the initial mapping attempted to be.
-IMPORTANT NOTE: Because the keywords used in this command are -applied sequentially to the simulation box and the atoms in it, -in the order specified, special care must be taken with triclinic -cells to avoid exceeding the limits on skew after each transformation -in the sequence. If skew is exceeded before the final transformation -this can be avoided by changing the order of the sequence, or breaking -the transformation up in to two or more smaller transformations. For more -information on the allowed limits for box skew see the -the doc page for fix deform. +
IMPORTANT NOTE: Because the keywords used in this command are applied +one at a time to the simulation box and the atoms in it, care must be +taken with triclinic cells to avoid exceeding the limits on skew after +each transformation in the sequence. If skew is exceeded before the +final transformation this can be avoided by changing the order of the +sequence, or breaking the transformation into two or more smaller +transformations. For more information on the allowed limits for box +skew see the discussion on triclinic boxes on this +page.
Here are other important points to take note of when defining the -LAMMPS dihedral coefficients in the formulas for varoius styles, so -that they are compatible with other force fields: +LAMMPS dihedral coefficients in the formulas for some styles, so that +they are compatible with other force fields:
mesh value = x y z
x,y,z = PPPM FFT grid size in each dimension
@@ -29,7 +29,7 @@
slab value = volfactor or nozforce
volfactor = ratio of the total extended volume used in the
2d approximation compared with the volume of the simulation domain
- nozforce turns off kspace forces in the z direction
+ nozforce turns off kspace forces in the z direction
compute value = yes or no
diff value = ik or ad
@@ -117,13 +117,13 @@ defining a kspace_style, but a Kspace-compatib
This keyword gives you that option.
The diff keyword specifies the differentiation scheme used by the -PPPM method to compute forces on particles given electrostatic -potentials on the PPPM mesh. The ik approach is the default that -performs differentiation in kspace, but requires 3 FFTs to transfer -the computed fields back to real space. The analytic differentiation, -or ad approach requires only 1 FFT to transfer the computed fields -back to real space, but requires a somewhat bigger PPPM mesh to -achieve the same accuracy as the ik approach. +PPPM method to compute forces on particles given electrostatic +potentials on the PPPM mesh. The ik approach is the default. It +performs differentiation in Kspace, but uses 3 FFTs to transfer the +computed fields back to real space. The analytic differentiation, or +ad approach uses only 1 FFT to transfer the computed fields back to +real space, but requires a somewhat larger PPPM mesh to achieve the +same accuracy as the ik approach.
Restrictions: none
diff --git a/doc/kspace_modify.txt b/doc/kspace_modify.txt index 9c91261cbf..19c91d3a42 100644 --- a/doc/kspace_modify.txt +++ b/doc/kspace_modify.txt @@ -13,7 +13,7 @@ kspace_modify command :h3 kspace_modify keyword value ... :pre one or more keyword/value pairs may be listed :ulb,l -keyword = {mesh} or {order} or {gewald} or {slab} or {compute} or {diff} :l +keyword = {mesh} or {order} or {gewald} or {slab} or (nozforce} or {compute} or {diff} :l {mesh} value = x y z x,y,z = PPPM FFT grid size in each dimension {order} value = N @@ -24,7 +24,7 @@ keyword = {mesh} or {order} or {gewald} or {slab} or {compute} or {diff} :l {slab} value = volfactor or {nozforce} volfactor = ratio of the total extended volume used in the 2d approximation compared with the volume of the simulation domain - {nozforce} turns off kspace forces in the z direction + {nozforce} turns off kspace forces in the z direction {compute} value = {yes} or {no} {diff} value = {ik} or {ad} :pre :ule @@ -111,13 +111,13 @@ defining a "kspace_style"_kspace_style.html, but a Kspace-compatible This keyword gives you that option. The {diff} keyword specifies the differentiation scheme used by the -PPPM method to compute forces on particles given electrostatic -potentials on the PPPM mesh. The ik approach is the default that -performs differentiation in kspace, but requires 3 FFTs to transfer -the computed fields back to real space. The analytic differentiation, -or ad approach requires only 1 FFT to transfer the computed fields -back to real space, but requires a somewhat bigger PPPM mesh to -achieve the same accuracy as the ik approach. +PPPM method to compute forces on particles given electrostatic +potentials on the PPPM mesh. The {ik} approach is the default. It +performs differentiation in Kspace, but uses 3 FFTs to transfer the +computed fields back to real space. The analytic differentiation, or +{ad} approach uses only 1 FFT to transfer the computed fields back to +real space, but requires a somewhat larger PPPM mesh to achieve the +same accuracy as the {ik} approach. [Restrictions:] none