a couple things:
- which radii set did you define when you built the prmtop? that's
important.
- I strongly suggest igb=8, it's igb=7 with optimized parameters. The paper
is in revision so not out yet, but we and others have found this model to be
better.
Jason- is there any web resource that describes your prmtop modifier program
to use for this?
carlos
On Wed, Oct 12, 2011 at 11:15 AM, Abhishek Singh <asingh7.ncsu.edu> wrote:
> Dear All
>
> I am trying to simulate a protein using ff10 and igb7 model . In the
> topology file it shows lower than acceptable born radii (0.8A) for tyrosine
> hydrogen atoms that are attached to hydroxyl oxygen. Any views on that ?
>
> Sincerely,
> Abhishek
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Received on Wed Oct 12 2011 - 09:00:03 PDT
