gmx-pme_error(1) GROMACS Manual gmx-pme_error(1)NAMEgmx-pme_error - Estimate the error of using PME with a given input file
SYNOPSIS
gmx pme_error [-s [<.tpr/.tpb/...>]] [-o [<.out>]]
[-so [<.tpr/.tpb/...>]] [-nice <int>] [-beta <real>]
[-[no]tune] [-self <real>] [-seed <int>] [-[no]v]
DESCRIPTION
gmx pme_error estimates the error of the electrostatic forces if using
the sPME algorithm. The flag -tune will determine the splitting parame‐
ter such that the error is equally distributed over the real and recip‐
rocal space part. The part of the error that stems from self interac‐
tion 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.
OPTIONS
Options to specify input and output files:
-s [<.tpr/.tpb/...>] (topol.tpr) (Input)
Run input file: tpr tpb tpa
-o [<.out>] (error.out) (Output)
Generic output file
-so [<.tpr/.tpb/...>] (tuned.tpr) (Output, Optional)
Run input file: tpr tpb tpa
Other options:
-nice <int> (0)
Set the nicelevel
-beta <real> (-1)
If positive, overwrite ewald_beta from .tpr file with this value
-[no]tune (no)
Tune the splitting parameter such that the error is equally dis‐
tributed 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]v (no)
Be loud and noisy
SEE ALSOgromacs(7)
More information about GROMACS is available at <http://www.gro‐
macs.org/>.
VERSION 5.0.6gmx-pme_error(1)
