table of contents
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 fileSYNOPSIS¶
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]vDESCRIPTION¶
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 InputRun input file: tpr tpb tpa
Generic output file
Run input file: tpr tpb tpa
OTHER OPTIONS¶
-[no]hnoPrint help info and quit
Print version info and quit
Set the nicelevel
If positive, overwrite ewald_beta from .tpr file with this value
Tune the splitting parameter such that the error is equally distributed between real and reciprocal space
If between 0.0 and 1.0, determine self interaction error from just this fraction of the charged particles
Random number seed used for Monte Carlo algorithm when -self is set to a value between 0.0 and 1.0
Be loud and noisy
SEE ALSO¶
gromacs(7)Sun 10 Apr 2011 |