Hi David,
I'm afraid I don't fully get your points.
When I follow the instructions on "
http://ambermd.org/tutorials/advanced/tutorial20/12_6_4.htm", the same simulation can run on Amber 16.05, but it failed on Amber 16.12.
If 12-6-4 potentials are not supported in the CUDA code, are the results produced by Amber 16.05 with CUDA GPU for a system containing these potentials problematic and not reasonable at all? If not, how can we make it run on Amber 16.12?
Thanks!
Best regards,
Guanglin
________________________________________
From: David Cerutti <dscerutti.gmail.com>
Sent: Friday, January 12, 2018 6:11 AM
To: AMBER Mailing List
Subject: Re: [AMBER] Amber 16.12 and 12-6-4 force field Problem
We've just had another discussion about this problem. The problem is that
there was never any support for 12-6-4 potentials in the CUDA code, so you
haven't lost any functionality. The bug was that the code was still
allowing you to run topologies containing those parameters without actually
changing the potential at all, so you might have thought that they were
part of the simulation even though they weren't.
On Thu, Jan 11, 2018 at 9:49 PM, Guanglin Kuang <guanglin.kth.se> wrote:
> ?
>
> Dear Amber Users,
>
>
> I just updated Amber 16.05 and AmberTools 16.13 to the latest Amber 16.12
> and AmberTools 17.08.
>
>
> Now the 12-6-4 force field parameters for ions seem to be not supported in
> Amber 16.12, with the following error in the output file:
>
> CUDA (GPU): Implementation does not support 12-6-4 LJ potential.
> The topology contains 12-6-4 coefficients and must be changed.
>
> Input errors occurred. Terminating execution.
>
> Anyone encounter this problem and any solutions?
>
> Thank you!
> Best regards,
> Guanglin?
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Thu Jan 11 2018 - 22:30:02 PST
