1 .TH g_pme_error 1 "Fri 19 Apr 2013" "" "GROMACS suite, VERSION 4.5.7"
3 g_pme_error - estimates the error of using PME with a given input file
8 .BI "\-s" " topol.tpr "
9 .BI "\-o" " error.out "
10 .BI "\-so" " tuned.tpr "
12 .BI "\-[no]version" ""
20 \&\fB g_pme_error\fR estimates the error of the electrostatic forces
21 \&if using the sPME algorithm. The flag \fB \-tune\fR will determine
22 \&the splitting parameter such that the error is equally
23 \&distributed over the real and reciprocal space part.
24 \&The part of the error that stems from self interaction of the particles is computationally demanding. However, a good a approximation is to
25 \&just use a fraction of the particles for this term which can be
26 \&indicated by the flag \fB \-self\fR.
30 .BI "\-s" " topol.tpr"
32 Run input file: tpr tpb tpa
34 .BI "\-o" " error.out"
38 .BI "\-so" " tuned.tpr"
40 Run input file: tpr tpb tpa
44 Print help info and quit
46 .BI "\-[no]version" "no "
47 Print version info and quit
49 .BI "\-nice" " int" " 0"
52 .BI "\-beta" " real" " \-1 "
53 If positive, overwrite ewald_beta from \fB .tpr\fR file with this value
55 .BI "\-[no]tune" "no "
56 Tune the splitting parameter such that the error is equally distributed between real and reciprocal space
58 .BI "\-self" " real" " 1 "
59 If between 0.0 and 1.0, determine self interaction error from just this fraction of the charged particles
61 .BI "\-seed" " int" " 0"
62 Random number seed used for Monte Carlo algorithm when \fB \-self\fR is set to a value between 0.0 and 1.0
70 More information about \fBGROMACS\fR is available at <\fIhttp://www.gromacs.org/\fR>.