10-24-2009
Hi silentbizob,
"...too much info"? No way - it all helps.
Thanks again (and stay tuned for my next dumb question - there's bound to be one soon!)
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LEARN ABOUT DEBIAN
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)