On Tue, Jun 5, 2012 at 12:37 AM, Chris Chris <alpharecept.yahoo.com> wrote:
> I have a pdb file comprised of Methylsalicylate and Polyethyleneglycol (PEG) 4000. Can I perform molecular dynamics on this system as there is no protein component? I know I can use Antechamber to devlop the prmtop files for each molecule separately, however- the "complex" will not have a protein component and I'm not sure this will work.
This will work. But do take care of topology for your small molecules.
> If anyone has a suggestion to how to model this problem on another platform, I'd be also grateful.
--
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 Mon Jun 04 2012 - 22:30:02 PDT
