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g_pme_errorMain Table of Contents |
VERSION 4.6.7
Fri 29 Aug 2014
| VERSION 4.6.7 |
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.
| option | filename | type | description |
|---|---|---|---|
| -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 |
| option | type | default | description |
|---|---|---|---|
| -[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 |