Re: [AMBER] Questions about pmemd.cuda and prmtop file with modified A COEF.

From: Ross Walker <>
Date: Wed, 13 Nov 2013 13:53:13 -0800

Hi X Sun,

Unfortunately off diagonal modifications to the VDW parameters are NOT
supported in the GPU code in AMBER 12 - this is actually difficult to do
efficicently since it massively increases the size of the LJ array that
needs to be stored. The next version of AMBER will support this but until
then you will need to use the CPU versions of the code I am afraid.

All the best

On 11/12/13 12:13 AM, "X Sun" <> wrote:

>Dear all,
>I used to modify some radius parameters, which means the A COEF
>are modified. The prmtop file worked well with sander.MPI. But when I
>tried to move my simulation to GPU to fasten it, I found some error
>prompt showed pmemd.cuda could not deal with prmtop file in which A COEF
>were modified. Is there any method to solve this problem? GPU is really
>fast, I hope I may run my simulaiton on it.
>Xiaoquan Sun。
>X Sun
>AMBER mailing list

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Received on Thu Nov 14 2013 - 08:00:03 PST
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