On Mon, Nov 4, 2013 at 2:43 PM, Ross Walker <ross.rosswalker.co.uk> wrote:
> Granted I haven't explicitly checked - but is it fair to assume that
> FF12SB is immune to this problem?
>
> I've been running lots of FF12SB + IGB8 recently. :-S
>
Relating to the problem of C1/C2/C3 being assigned intrinsic radii of 2.2
Å, the GBneck lookup tables are tabulated for radii between 1 and 2 Å.
Since Amber was coded with bounds checking, you would get an appropriate
error message if you tried running a 'bad' topology file with igb==8.
So your simulations should be fine.
--Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Mon Nov 04 2013 - 15:30:02 PST
