On Wed, Oct 12, 2011, Abhishek Singh wrote:
>
> 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 ?
Can you say what commands you used to create the prmtop? Note that you
need to explicitly issue that command (in tleap)
set default pbradii bondi
to get the bondi radii set that are recommended for igb=7.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Oct 12 2011 - 09:30:02 PDT
