Re: [Open Babel] Forcefields in obenergy missing

[Mathias W. <m....@un...>]

Because this mail I sent 2 days ago didn't came back to (but it is in
the mailing-list archive) I send it again.

Can anybody confirm this?

2011/4/2 Mathias W. <m....@un...>:
> Hello All,
>
> 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
>



-- 
    M. Weigt