> On May 16, 2017, at 11:03 AM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
> Hi,
>
> I don't think passing topology parameters directly is officially
> supported. A brief glance through sander.h shows that there is what
> looks like a topology structure and corresponding function calls:
>
> struct: prmtop_struct
> functions: sander_setup2 (2 versions)
>
> However, they don't appear to be documented or tested, so I would use
> these with extreme caution.
For what it's worth, this IS tested in the Fortran API. Have a look at the Fortran test cases for the sander API to see how the data structure is used and you can see if you can just pass everything in memory.
Note that the data structure is not particularly friendly. It's basically just the prmtop data passed in directly as if it was read from the file. But using the prmtop struct it should work (although there may be issues in C/C++).
Good luck!
Jason
--
Jason M. Swails
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Received on Tue May 16 2017 - 11:00:03 PDT
