Re: [AMBER] Fortran runtime error during 1D-RISM analysis to generate .xvv file

From: David A Case <david.case.rutgers.edu>
Date: Thu, 2 Dec 2021 08:17:21 -0500

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
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