The compute keyword allows Kspace computations to be turned off, even though a kspace_style is defined. This is @@ -244,6 +246,11 @@ Adam Hilger, NY (1989).
(Yeh) Yeh and Berkowitz, J Chem Phys, 111, 3155 (1999).
+ + +(Ballenegger) Ballenegger, Arnold, Cerda, J Chem Phys, 131, 094107 +(2009). +
(Hardy) David Hardy thesis: Multilevel Summation for the Fast diff --git a/doc/kspace_modify.txt b/doc/kspace_modify.txt index 1c11c48334..4388b1e60e 100644 --- a/doc/kspace_modify.txt +++ b/doc/kspace_modify.txt @@ -161,14 +161,16 @@ value is inefficient; a smaller value introduces unwanted slab-slab interactions. The use of fixed boundaries in z means that the user must prevent particle migration beyond the initial z-bounds, typically by providing a wall-style fix. The methodology behind the {slab} -option is explained in the paper by "(Yeh)"_#Yeh. An alternative slab -option can be invoked with the {nozforce} keyword in lieu of the -volfactor. This turns off all kspace forces in the z direction. -The {nozforce} option is not supported by MSM. For MSM, any combination -of periodic, non-periodic, or shrink-wrapped boundaries can be set -using "boundary"_boundary.html (the slab approximation in not needed). -The {slab} keyword is not currently supported by Ewald or PPPM when -using a triclinic simulation cell. +option is explained in the paper by "(Yeh)"_#Yeh. The {slab} option +is also extended to non-neutral systems +"(Ballenegger)"_#Ballenegger. An alternative slab option can be +invoked with the {nozforce} keyword in lieu of the volfactor. This +turns off all kspace forces in the z direction. The {nozforce} option +is not supported by MSM. For MSM, any combination of periodic, +non-periodic, or shrink-wrapped boundaries can be set using +"boundary"_boundary.html (the slab approximation in not needed). The +{slab} keyword is not currently supported by Ewald or PPPM when using +a triclinic simulation cell. The {compute} keyword allows Kspace computations to be turned off, even though a "kspace_style"_kspace_style.html is defined. This is @@ -236,6 +238,10 @@ Adam Hilger, NY (1989). :link(Yeh) [(Yeh)] Yeh and Berkowitz, J Chem Phys, 111, 3155 (1999). +:link(Ballenegger) +[(Ballenegger)] Ballenegger, Arnold, Cerda, J Chem Phys, 131, 094107 +(2009). + :link(Hardy) [(Hardy)] David Hardy thesis: Multilevel Summation for the Fast Evaluation of Forces for the Simulation of Biomolecules, University of