.TH g_pme_error 1 "Sun 10 Apr 2011" "" "GROMACS suite, VERSION 4.5.4-dev-20110410-e5eb052-dirty"
.SH NAME
g_pme_error - estimates the error of using PME with a given input file

.B VERSION 4.5.4-dev-20110410-e5eb052-dirty
.SH SYNOPSIS
\f3g_pme_error\fP
.BI "\-s" " topol.tpr "
.BI "\-o" " error.out "
.BI "\-so" " tuned.tpr "
.BI "\-[no]h" ""
.BI "\-[no]version" ""
.BI "\-nice" " int "
.BI "\-beta" " real "
.BI "\-[no]tune" ""
.BI "\-self" " real "
.BI "\-seed" " int "
.BI "\-[no]v" ""
.SH DESCRIPTION
\&\fB g_pme_error\fR estimates the error of the electrostatic forces
\&if using the sPME algorithm. The flag \fB \-tune\fR 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 \fB \-self\fR.


.SH FILES
.BI "\-s" " topol.tpr" 
.B Input
 Run input file: tpr tpb tpa 

.BI "\-o" " error.out" 
.B Output
 Generic output file 

.BI "\-so" " tuned.tpr" 
.B Output, Opt.
 Run input file: tpr tpb tpa 

.SH OTHER OPTIONS
.BI "\-[no]h"  "no    "
 Print help info and quit

.BI "\-[no]version"  "no    "
 Print version info and quit

.BI "\-nice"  " int" " 0" 
 Set the nicelevel

.BI "\-beta"  " real" " \-1    " 
 If positive, overwrite ewald_beta from \fB .tpr\fR file with this value

.BI "\-[no]tune"  "no    "
 Tune the splitting parameter such that the error is equally distributed between real and reciprocal space

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

.BI "\-seed"  " int" " 0" 
 Random number seed used for Monte Carlo algorithm when \fB \-self\fR is set to a value between 0.0 and 1.0

.BI "\-[no]v"  "no    "
 Be loud and noisy

.SH SEE ALSO
.BR gromacs(7)

More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.