On Sat, Feb 4, 2017 at 5:20 PM, Pengfei Li <ambermailpengfei.gmail.com>
wrote:
> Hi Jason,
>
> You have added code in Amber to raise error message when using 12-6-4 with
> GPU simulation, right?
>
Yes, but I don't remember when this was added.
>
> And I think from Amber14 both sander/sander.MPI and pmemd/pmemd.MPI have
> supported 12-6-4 simulation. In default the 12-6-4 potential is turned off
> in the former version(s), but now Amber can detect the C4 terms based on
> the prmtop file automatically to determine whether 12-6-4 or 12-6 potential
> should be used. are these statements right?
>
Yes, but again I don't remember when this was added.
All the best,
Jason
--
Jason M. Swails
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Received on Sun Feb 05 2017 - 22:00:02 PST
