Why are you using gbsa=2 instead of gbsa=1? gbsa=1 doesn't have this error
(it just assigns it the carbon SA parameter).
All the best,
Jason
On Mon, Oct 3, 2011 at 5:03 PM, kirtana S <skirtana4.gmail.com> wrote:
> I am calculating the solvent accessible surface area od my solute .I got an
> error as bad atom type , following up th error I need to change in mread.f
> file in sander .
> Can any one help me to understand the specifications provided for the atoms
> in the mdread.f file (after line 1080) ,how can I modify this for Fe.
>
> Thanks
> Kirtana
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Oct 03 2011 - 18:30:03 PDT
