Thank you for replying Dan.
Can I use mask2 equals mask? I mean, can I use CS in both masks? What I
have to do is to calculate CS ions diffusion between the region "lower
28.3750 upper 34.8750".
Sincerely yours,
Lucas Bandeira
On Thu, Jun 13, 2019 at 4:54 PM Daniel Roe <daniel.r.roe.gmail.com> wrote:
> 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 Fri Jun 14 2019 - 10:00:02 PDT
