On Thu, Dec 02, 2021, Alexis Azucena wrote:
>
>I am running 1D-RISM for the water-glycol system. I generated my *.mdl *file
>for the glycol as shown below:
>
>%FLAG POINTERS
>%FORMAT(10I8)
> 10 4
>%FLAG ATMTYP
>%FORMAT(10I8)
> 1 2 3 4
Above looks wrong: the "10I8" is a fortran format, which says that each
integer should take eight columns. Try changing this to
%FLAG POINTERS
%FORMAT(10I8)
10 4
%FLAG ATMTYP
%FORMAT(10I8)
1 2 3 4
...hope this helps....dac
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Received on Thu Dec 02 2021 - 05:30:03 PST
