Hi Vijay,
Can u copy/paste the error message u are getting? And also the residue
that u have created in xleap. I would guess that you need to define
the improper torsion angles in your modified frcmod file in order xleap
to understand the new structure.
On Thu, 19 May 2005, Vijay Manickam Achari wrote:
> Hi to all amber users,
> I am attempting to model micelle sturcture with using
> thio-beta-octyl-D-glucopyranoside residue.
> For that I tried to model a single residue of
> thio-beta-octyl-glucopyranoside using xleap editor.
> I have also changed to atom type for sulfur S.
>
> After model I tried to save the single residue using
> SAVEAMBERPARM command.
> But it failed to save.
> It says improper torsion angles.....
> S-CT-...
> CT-S....
>
> How I should solve this problem?
> Where do I can get the parameter for sulfur and
> glucopyranoside head of sugar? (because the sulfur
> atom is linking atom between head and tail of the
> atom)
>
> What should I do to overcome this error?
>
> Can any one there help me?
> Thank you very much
> With high hope.
> Vijay Manickam Achari
>
>
>
>
>
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--
Ilyas Yildirim
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Received on Thu May 19 2005 - 03:53:01 PDT
