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obenergy

man page of obenergy

obenergy: calculate the energy for a molecule

NAME

obenergy - calculate the energy for a molecule

SYNOPSIS

obenergy [OPTIONS] filename

DESCRIPTION

The obenergy tool can be used to calculate the energy for molecules inside (multi-)molecule files (e.g., MOL2, etc.)

OPTIONS

If no filename is given, obenergy will give all options including the available forcefields. -v Verbose: print out all individual energy interactions -ff forcefield Select the forcefield
EXAMPLES
View the possible options, including available forcefields: obenergy Calculate the energy for the molecule(s) in file test.mol2: obenergy test.mol2 Calculate the energy for the molecule(s) in file test.mol2 using the Ghemical forcefield: obenergy -ff Ghemical test.mol2 Calculate the energy for the molecule(s) in file test.mol2 and print out all individual energy interactions: obenergy -v test.mol2
SEE ALSO
babel(1), obminimize(1), obrotamer(1). The web pages for Open Babel can be found at: <//openbabel.org/> The web pages for Open Babel Molecular Mechanics can be found at: <//openbabel.org/wiki/Molecular_mechanics>

AUTHORS

The obenergy program was contributed by Tim Vandermeersch. Open Babel is developed by a cast of many, including currrent maintainers Geoff Hutchison, Chris Morley, Michael Banck, and innumerable others who have contributed fixes and additions. For more contributors to Open Babel, see <//openbabel.org/wiki/THANKS>

COPYRIGHT

Copyright (C) 2007 by Tim Vandermeersch. This program is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation version 2 of the License. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. OBENERGY(1)
 
 
 

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