The pressure/scalar keyword applies only to MSM. If this option is turned on, only the scalar pressure (i.e. (Pxx + Pyy + Pzz)/3.0) will @@ -334,7 +334,7 @@ collective operations and adequate hardware.
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 for -PPPM and is the original formulation used in (Hockney). It +PPPM and is the original formulation used in (Hockney). It performs differentiation in Kspace, and uses 3 FFTs to transfer each component of the computed fields back to real space for total of 4 FFTs per timestep.
@@ -369,7 +369,7 @@ speed-up the simulations but introduces some error in the force computations, as shown in (Wennberg). With none, it is assumed that no mixing rule is applicable. Splitting of the dispersion coefficients will be performed as described in -(Isele-Holder). This splitting can be influenced with +(Isele-Holder). This splitting can be influenced with the splittol keywords. Only the eigenvalues that are larger than tol compared to the largest eigenvalues are included. Using this keywords the original matrix of dispersion coefficients is approximated. This @@ -377,7 +377,7 @@ leads to faster computations, but the accuracy in the reciprocal space computations of the dispersion part is decreased.The force/disp/real and force/disp/kspace keywords set the force accuracy for the real and space computations for the dispersion part -of pppm/disp. As shown in (Isele-Holder), optimal +of pppm/disp. As shown in (Isele-Holder), optimal performance and accuracy in the results is obtained when these values are different.
The disp/auto option controlls whether the pppm/disp is allowed to diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index c03a913a3e..debbbeb466 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@