Sorry to be unclear - I do load those parameters, I just did not show the
very top of the tleap output to save space.
The top is indeed 'source leaprc.ff99SB'
Chris
On 5 July 2010 18:53, Daniel Roe <daniel.r.roe.gmail.com> wrote:
> In your full tleap output it seems like you are only loading params
> for your custom residue. You need to also load parameters for all the
> other residues present in your molecule (using something like 'source
> leaprc.ff99SB), which should be done just prior to loading in your
> custom parameters.
>
> On Mon, Jul 5, 2010 at 11:57 AM, Chris Whittleston <csw34.cam.ac.uk>
> wrote:
> > START OF FULL tleap OUTPUT:
> >
> >
> --------------------------------------------------------------------------------------------------
> >
> >>
> >> loadoff Siaa_6Galb_4GlNb.lib
> > Loading library: ./Siaa_6Galb_4GlNb.lib
> > Loading: LIG
> >> COMPLEX=loadpdb original.pdb
> > Loading PDB file: ./original.pdb
>
> --
> -------------------------
> Daniel R. Roe
> Postdoctoral Associate
> SAS - Chemistry & Chemical Biology
> 610 Taylor Road
> Piscataway, NJ 08854
>
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--
Chris Whittleston
Department of Chemistry
University of Cambridge
Lensfield Road, Cambridge, CB2 1EW
Email: csw34.cam.ac.uk
Tel: +44 (0)1223 336423
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Received on Tue Jul 06 2010 - 02:30:03 PDT
