On Tue, Jun 5, 2012 at 6:07 PM, Yun Shi <yunshi09.gmail.com> wrote:
> Hello everyone,
>
> The DMSO parameters (compatible with 99sb) from Thomas Fox and Peter A.
> Kollman (J. Phys. Chem. B., 1998, 102, 8070-8079) give a flexible solvent
> model, unlike TIP3P water that settles bond length and angle. So I wonder
> if this will require much more computational power compared with doing the
> same MD simulation in TIP3P water.
The computational cost depends mainly on the total number of particles
participating in the non-bonded interactions. DMSO has 10 atoms while
water has 3. Here is the difference. If you want computational
savings, use 4-site model with united CH3.
>
> If so, does anyone know other sets of DMSO parameters that perform well?
--
Dr. Vitaly V. Chaban, 430 Hutchison Hall
Dept. Chemistry, University of Rochester
120 Trustee Road, Rochester, NY 14627-0216
THE UNITED STATES OF AMERICA
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Received on Tue Jun 05 2012 - 17:30:03 PDT
