I think you should refer to TUTORIAL B4: Simulating a
pharmaceutical compound using antechamber and the
Generalized Amber Force Field.
In addition, you should get the prepin file and the
frcmod fle for the whole carbohydrate.
The force field used by antechamber is general AMBER
force field, and it can be recognized by Xleap just as
it can recognize FF99 force field.
Best regards.
Fenghui Fan
--- "Gabbar S. Daaku" <gabbarsinghdaaku.gmail.com>
wrote:
> Hi,
>
> I am trying to simulate a system with carbohydrates
> and a protein. The
> plant is o use GLYCAMA and MBER ff98. My question is
> how can I load
> the two force-fields in Leap? Do I need to edit one
> of the leaprc
> files to include either glycam in (or the other way
> around)? Also, I
> am concerned about the difference in atom types that
> occur in the two
> leaprc files.
> leaprc.glycam04
> { "CG" "C" "sp3" }
> { "CY" "C" "sp3" }
> leaprc.ff98
> { "CG" "C" "sp2" }
> { "CY" "C" "sp2" }
>
> Any pointers would be great. Thank you.
>
> GSD
>
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Received on Sun Nov 19 2006 - 06:07:30 PST
