obenergy (1) - Linux Man Pages
obenergy: calculate the energy for a molecule
NAMEobenergy - calculate the energy for a molecule
SYNOPSIS[OPTIONS ] filename
DESCRIPTIONThe obenergy tool can be used to calculate the energy for molecules inside (multi-)molecule files (e.g., MOL2, etc.)
OPTIONSIf no filename is given, obenergy will give all options including the available forcefields.
- Verbose: print out all individual energy interactions
- -ff forcefield
- Select the forcefield
View the possible options, including available forcefields:
Calculate the energy for the molecule(s) in file 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"
AUTHORSThe obenergy program was contributed by An Tim Vandermeersch.
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 <http://openbabel.org/wiki/THANKS>
COPYRIGHTCopyright (C) 2007 by Tim Vandermeersch.