Content-type: text/html Manpage of ToyChemEnergy

ToyChemEnergy

Section: ToyChemLib (l)
Updated: 1.0.0
Index Return to Main Contents
 

NAME

ToyChemEnergy - calculate properties of molecule graphs  

SYNOPSIS

ToyChemEnergy [-a] [-c] [-d] [-e] [-E] [-o] [-p paramfile] [-s] [-S relperm]

 

DESCRIPTION

ToyChemEnergy reads a molecule graph in SMILES encoding from stdin, and calculates variouse properties such as energy, charge, dipol momentum, solvation enthalpy and the energy spectrum.

 

OPTIONS

-a
Calculate all
-c
Calculate charges.
-d
Calculate dipol momentum.
-e
Calculate energy.
-E
Calculate eigenembeding of molecule graph and output it in GML format.
-o
Calculate the orbital graph and output it in GML format.
-p <paramfile>
Read energy parameters from paramfile, instead of using the default parameter set. A sample parameter file should accompany your distribution. See the ToyChemLib documentation for details on the file format.
-s
Calculate spectrum.
-S relperm
Calculate the solvation enthalpy. Gauge relative permittivity to relperm

 

REFERENCES


G Benkoe, Ch. Flamm and P.F. Stadler "A Graph-Based Toy Model of Chemistry" JCICS  

VERSION

This man page documents version 1.0.0 ToyChemLib.  

BUGS

If in doubt our program is right, nature is at fault. Comments should be sent to toychem@tbi.univie.ac.at.


 

Index

NAME
SYNOPSIS
DESCRIPTION
OPTIONS
REFERENCES
VERSION
BUGS

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Time: 11:58:49 GMT, January 13, 2005