On 11/04/2011 09:20, Noel O'Boyle wrote: > I have the same on Win7. It looks like obenergy has suffered bit rot. > > We have been trying to replace these executables with equivalent > options to obabel. See the section in the OB docs about adding a new > op (operation).
There already is an op --energy which may do what you want, although I haven't used it myself. Try obabel -L energy for more info The forcefields seem to be working ok with it. Chris > > - Noel > > On 11 April 2011 06:32, Mathias W.<m.we...@uni-bonn.de> wrote: >> Hello All, >> >> Sorry when I'm duplicating this request, but I need to know if this is >> an installation error on my side or maybe it is the intended >> behaviour. >> Can anybody please have a look at his/her openbabel-2.3.0 installation >> and tell me, what obenergy says about forcefields? >> >> here is my original mail: >> >> I compiled openbabel-2.3.0 according to >> http://openbabel.org/docs/2.3.0/Installation/install.html and >> installed it on a recent Ubuntu system. >> The command "babel -L forcefields" gives me: >> >> Gaff Gaff force field. >> Ghemical Ghemical force field. >> MMFF94 MMFF94 force field. >> MMFF94s MMFF94s force field. >> UFF Universal Force Field. >> >> As far as for the old version (2.2.3) the command obenergy also lists >> these forcefields: >> ----------------------------------------------------- >> Usage: obenergy [options]<filename> >> >> options: description: >> >> -v verbose: print out indivual energy interactions >> >> -h add hydrogens before calculating energy >> >> -ff ffid select a forcefield >> >> available forcefields: >> >> Ghemical Ghemical force field. >> MMFF94 MMFF94 force field. >> MMFF94s MMFF94s force field. >> UFF Universal Force Field. >> ------------------------------------------------- >> >> but the with openbabel-2.3.0 obenergy gives: >> -------------------------------------------------- >> ... >> available forcefields: >> >> forcefields is not a recognized plugin type. Those with instances of >> sub-types loaded are: >> -------------------------------------------------- >> >> I checked with the openbabel-2.3.0 package on Gentoo (python and perl >> enabled) and I have the same problem there with a presumably correct >> installed version of openbabel... >> BABEL_DATADIR (and LIBDIR) environment variables don't have any effect on >> this. >> >> -- >> M. Weigt >> >> ------------------------------------------------------------------------------ >> Xperia(TM) PLAY >> It's a major breakthrough. An authentic gaming >> smartphone on the nation's most reliable network. >> And it wants your games. >> http://p.sf.net/sfu/verizon-sfdev >> _______________________________________________ >> OpenBabel-discuss mailing list >> OpenBabel-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss >> > > ------------------------------------------------------------------------------ > Xperia(TM) PLAY > It's a major breakthrough. An authentic gaming > smartphone on the nation's most reliable network. > And it wants your games. > http://p.sf.net/sfu/verizon-sfdev > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ Xperia(TM) PLAY It's a major breakthrough. An authentic gaming smartphone on the nation's most reliable network. And it wants your games. http://p.sf.net/sfu/verizon-sfdev _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
