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
> > _______________________________________________
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> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
>
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Received on Mon May 16 2016 - 09:00:07 PDT
