On Mon, Apr 28, 2014, Thomas Evangelidis wrote:
>
> Is it because I do not use the latest version of AMBER but AMBER 12
> instead? I get the following error when I try to run it with with
> pmemd.cuda Version 12.3:
>
> CUDA (GPU): Prmtop appears to contain modified off-diagonal elements for
> VDW A coef.
> GPU code does NOT support such force field modifications.
> Found Aij = 787979.7920942737 expected
> 479622.7030000000
> i = 20 j = 1 Matrix element = 191
Yes: you need to upgrade to Amber14 to use ff14ipq with pmemd.CUDA.
...dac
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Received on Mon Apr 28 2014 - 05:00:03 PDT
