.Dd Oct 10, 2019
.Os "Open Babel" 3.1
.Dt obenergy 1 URM
.Sh NAME
.Nm obenergy
.Nd "calculate the energy for a molecule"
.Sh SYNOPSIS
.Nm
.Op Ar OPTIONS
.Ar filename
.Sh DESCRIPTION
The obenergy tool can be used to calculate the energy for molecules
inside (multi-)molecule files (e.g., MOL2, etc.)
.Sh OPTIONS
If no filename is given, obenergy will give all options including the
available forcefields.
.Bl -tag -width flag
.It Fl v
Verbose: print out all individual energy interactions
.It Fl ff Ar forcefield
Select the forcefield
.El
.Sh EXAMPLES
.Pp
View the possible options, including available forcefields:
.Dl "obenergy"
.Pp
Calculate the energy for the molecule(s) in file test.mol2:
.Dl "obenergy test.mol2"
.Pp
Calculate the energy for the molecule(s) in file test.mol2 using the
Ghemical forcefield:
.Dl "obenergy -ff Ghemical test.mol2"
.Pp
Calculate the energy for the molecule(s) in file test.mol2 and print
out all individual energy interactions:
.Dl "obenergy -v test.mol2"
.Sh SEE ALSO
.Xr obabel 1 ,
.Xr obminimize 1 ,
.Xr obrotamer 1 .
.Pp
The web pages for Open Babel can be found at:
\%<\fBhttp://openbabel.org/\fR>
.Pp
The web pages for Open Babel Molecular Mechanics can be found at:
\%<\fBhttp://openbabel.org/wiki/Molecular_mechanics\fR>
.Sh AUTHORS
The obenergy program was contributed by
.An Tim Vandermeersch.
.Pp
.An -nosplit
Open Babel is developed by a cast of many, including currrent maintainers
.An Geoff Hutchison ,
.An Chris Morley ,
.An Michael Banck ,
and innumerable others who have contributed fixes and additions.
For more contributors to Open Babel, see
\%<\fBhttp://openbabel.org/wiki/THANKS\fR>
.Sh COPYRIGHT
Copyright (C) 2007 by Tim Vandermeersch.
.Pp
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.
.Pp
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.