g_pme_error

Main Table of Contents

VERSION 4.6.7
Fri 29 Aug 2014


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

optionfilenametypedescription
-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

optiontypedefaultdescription
-[no]h bool no Print help info and quit
-[no]version bool no 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]tune bool no 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]v bool no Be loud and noisy


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