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Top Forums UNIX for Dummies Questions & Answers Moving files between directories using SFTP Post 302364832 by cjhancock on Saturday 24th of October 2009 05:45:30 AM
Old 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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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)
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