On Tue, Feb 13, 2018 at 1:49 PM, Lee-Ping Wang <leeping.ucdavis.edu> wrote:
> Thank you very much, Hai! That resolved my issue. :)
>
​Indeed, InputOptions() is the main input option struct exposed directly in
Python. pme_input() and gas_input() are the helper functions that
initialize the various options for systems that either have PBC or don't,
respectively. You should never use InputOptions directly to instantiate an
instance -- always use one of the ???_input() factories instead.
This is true also for the C/C++ and Fortran APIs as well.
All the best,
Jason
--
Jason M. Swails
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Received on Tue Feb 13 2018 - 13:30:02 PST
