diff --git a/doc/kspace_style.html b/doc/kspace_style.html index cab5f9843e..1d1c57dade 100644 --- a/doc/kspace_style.html +++ b/doc/kspace_style.html @@ -132,6 +132,14 @@ smaller than the reference force. to determine the number of K-space vectors for style ewald or the FFT grid size for style pppm.

+

RMS force errors in real space for ewald and pppm are estimated +using equation 18 of (Kolafa), which is also referenced as +equation 9 of (Petersen). RMS force errors in K-space +for ewald are estimated using equation 11 of (Petersen), +which is similar to equation 32 of (Kolafa). RMS force errors +in K-space for pppm are estimated using equation 38 of +(Deserno). +

See the kspace_modify command for additional options of the K-space solvers that can be set, including a force option for setting an absoulte RMS error in forces, as opposed to a @@ -199,11 +207,23 @@ lj/coul, pair_style buck/coul/long

(Darden) Darden, York, Pedersen, J Chem Phys, 98, 10089 (1993).

+ + +

(Deserno) Deserno and Holm, J Chem Phys, 109, 7694 (1998). +

(Hockney) Hockney and Eastwood, Computer Simulation Using Particles, Adam Hilger, NY (1989).

+ + +

(Kolafa) Kolafa and Perram, Molecular Simualtion, 9, 351 (1992). +

+ + +

(Petersen) Petersen, J Chem Phys, 103, 3668 (1995). +

(Pollock) Pollock and Glosli, Comp Phys Comm, 95, 93 (1996). diff --git a/doc/kspace_style.txt b/doc/kspace_style.txt index e0d1079631..354da9d642 100644 --- a/doc/kspace_style.txt +++ b/doc/kspace_style.txt @@ -127,6 +127,14 @@ The accuracy setting is used in conjunction with the pairwise cutoff to determine the number of K-space vectors for style {ewald} or the FFT grid size for style {pppm}. +RMS force errors in real space for {ewald} and {pppm} are estimated +using equation 18 of "(Kolafa)"_#Kolafa, which is also referenced as +equation 9 of "(Petersen)"_#Petersen. RMS force errors in K-space +for {ewald} are estimated using equation 11 of "(Petersen)"_#Petersen, +which is similar to equation 32 of "(Kolafa)"_#Kolafa. RMS force errors +in K-space for {pppm} are estimated using equation 38 of +"(Deserno)"_#Deserno. + See the "kspace_modify"_kspace_modify.html command for additional options of the K-space solvers that can be set, including a {force} option for setting an absoulte RMS error in forces, as opposed to a @@ -193,12 +201,23 @@ kspace_style none :pre :link(Darden) [(Darden)] Darden, York, Pedersen, J Chem Phys, 98, 10089 (1993). +:link(Deserno) +[(Deserno)] Deserno and Holm, J Chem Phys, 109, 7694 (1998). + :link(Hockney) [(Hockney)] Hockney and Eastwood, Computer Simulation Using Particles, Adam Hilger, NY (1989). +:link(Kolafa) +[(Kolafa)] Kolafa and Perram, Molecular Simualtion, 9, 351 (1992). + +:link(Petersen) +[(Petersen)] Petersen, J Chem Phys, 103, 3668 (1995). + :link(Pollock) [(Pollock)] Pollock and Glosli, Comp Phys Comm, 95, 93 (1996). :link(Veld) [(Veld)] In 't Veld, Ismail, Grest, J Chem Phys, in press (2007). + +