No you can't. It will only accept implicit solvation, so you can't set
periodic boundary conditions (i.e. constant volume or constant pressure).
Furthermore, since the reference energies for the titratable residues were
calculated with igb=2, you should technically use that solvent model as
well.
Good luck!
Jason
On Wed, Oct 21, 2009 at 5:26 AM, nicholus bhattacharjee <
nicholusbhattacharjee.gmail.com> wrote:
> Dear community,
> I am trying to run a constant pH simulation. In
> Amber 9 manual page 174 it is given that ntb=0 should be used in input
> file.
> Can anyone please tell me if I can use other options like ntb=1 or ntb=2.
>
> --
> Nicholus Bhattacharjee
> PhD Scholar
> Department of Chemistry
> University of Delhi
> Delhi-110007 (INDIA)
> Phone: 9873098743(M)
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
---------------------------------------
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Wed Oct 21 2009 - 05:00:03 PDT
