tleap is just a shell script so you may want to include the
old directories there:
$AMBERHOME/bin/teLeap \
-I$AMBERHOME/dat/leap/prep \
-I$AMBERHOME/dat/leap/prep/oldff \
-I$AMBERHOME/dat/leap/lib \
-I$AMBERHOME/dat/leap/lib/oldff \
-I$AMBERHOME/dat/leap/parm \
-I$AMBERHOME/dat/leap/cmd \
-I$AMBERHOME/dat/leap/cmd/oldff \
$*
On Mon, 16 May 2016 16:37:11 +0100
Marc van der Kamp <marcvanderkamp.gmail.com> wrote:
> Thanks Hai and Hannes.
> source oldff/leaprc.ff14SB
> does indeed work.
> Obviously, this will mean that 'old' tleap input scripts need
> changing.
>
> --Marc
>
> On 16 May 2016 at 16:33, Hannes Loeffler <Hannes.Loeffler.stfc.ac.uk>
> wrote:
>
> > Marc,
> >
> > look into $AMBERHOME/dat/leap/cmd/oldff/
> >
> > Cheers,
> > Hannes.
> >
> >
> > On Mon, 16 May 2016 16:27:38 +0100
> > Marc van der Kamp <marcvanderkamp.gmail.com> wrote:
> >
> > > Hi,
> > >
> > > I'm just wondering why there is no
> > > $AMBERHOME/dat/leap/cmd/leaprc.ff14SB anymore in AmberTools16?
> > >
> > > I understand that now leaprc.protein.ff14SB exists, and one could
> > > combine this with other leaprc files to achieve the same (although
> > > not 100% how to get exactly the same) as with
> > > source leaprc.ff14SB
> > >
> > > but for backwards compatibility, it wouldn't hurt to still have
> > > leaprc.ff14SB, IMO.
> > >
> > > I notice that $AMBERHOME/dat/leap/cmd/leaprc.ff14SB.redq still
> > > exists, for example (which is essentially the same, apart from
> > > the .lib files it loads
> > > - i.e. those with the reduced charges)
> > >
> > > Thanks,
> > > Marc
> > > _______________________________________________
> > > AMBER mailing list
> > > AMBER.ambermd.org
> > > http://lists.ambermd.org/mailman/listinfo/amber
> >
> >
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
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Received on Mon May 16 2016 - 09:00:09 PDT
