Hi,
You actually need to specify the 'mask2' argument for 'lower' and
'upper' to work - the manual is a bit misleading on this point. I'll
have to fix that.
Also, it looks like you might have a comma in your argument to 'lower'
- cpptraj will only recognize a period '.' as a decimal point for
numbers.
-Dan
On Thu, Jun 13, 2019 at 2:27 PM Lucas Bandeira
<bandeiralucas97.gmail.com> wrote:
>
> Dear AMBER community,
>
> I'm simulating a Electric Double Layer and I'm trying to compute ion
> diffusion in the EDL region and in the bulk region, To do this, I'm using
> stfcdiffusion, but when I try to perform the calculation I have the error:
>
> Error: [stfcdiffusion] Not all arguments handled: [ lower 28,3750 upper
> 34.8750 ]
> 1 errors encountered reading input.
> Error: Error(s) occurred during execution.
>
> I thought the field "lower" and "upper" were used to limit the region in
> which I'm interested, but I can perform the calculation. Could someone help
> me?
>
> I'm send my input and output files as attachment.
>
> Sincerely yours,
>
> Lucas Bandeira
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Received on Thu Jun 13 2019 - 13:00:05 PDT
