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Manpage of ToyChemEnergy
ToyChemEnergy
Section: ToyChemLib (l)
Updated: 1.0.0
Index
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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