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g_pme_error

g_pme_error(1)				      GROMACS suite, VERSION 4.5.4-dev-20110410-e5eb052-dirty				    g_pme_error(1)

NAME

       g_pme_error - estimates the error of using PME with a given input file

       VERSION 4.5.4-dev-20110410-e5eb052-dirty

SYNOPSIS

       g_pme_error -s topol.tpr -o error.out -so tuned.tpr -[no]h -[no]version -nice int -beta real -[no]tune -self real -seed int -[no]v

DESCRIPTION

	 g_pme_error  estimates  the  error  of the electrostatic forces if using the sPME algorithm. The flag	-tune will determine the splitting
       parameter such that the error is equally distributed over the real and reciprocal space part.  The part of the error that stems	from  self
       interaction  of	the particles is computationally demanding. However, a good a approximation is to just use a fraction of the particles for
       this term which can be indicated by the flag  -self.

FILES

       -s topol.tpr Input
	Run input file: tpr tpb tpa

       -o error.out Output
	Generic output file

       -so tuned.tpr Output, Opt.
	Run input file: tpr tpb tpa

OTHER OPTIONS

       -[no]hno
	Print help info and quit

       -[no]versionno
	Print version info and quit

       -nice int 0
	Set the nicelevel

       -beta real -1
	If positive, overwrite ewald_beta from	.tpr file with this value

       -[no]tuneno
	Tune the splitting parameter such that the error is equally distributed between real and reciprocal space

       -self real 1
	If between 0.0 and 1.0, determine self interaction error from just this fraction of the charged particles

       -seed int 0
	Random number seed used for Monte Carlo algorithm when	-self is set to a value between 0.0 and 1.0

       -[no]vno
	Be loud and noisy

SEE ALSO

       gromacs(7)

       More information about GROMACS is available at <http://www.gromacs.org/>.

								  Sun 10 Apr 2011						    g_pme_error(1)