On Fri, May 19, 2017, liu junjun wrote:
>
> I find out that xmin_verbosity not working if &qmmm is added after &lmod.
> Actually any lmod parameters will not be read in if &qmmm is placed after
> &lmod. However, there won't be any problem if &qmmm is placed before $lmod.
> >From the source code, I figure out the order of input section is important.
> The acceptable order should be:
> cntrl --> ewald --> pb --> qmmm --> apbs --> lmod --> amoeba --> sebomd -->
> xray
>
> This "order" issue is caused by the code "backspace(iun)" at line 56 of
> nmlsrc.F90. I guess it would be better if it's changed to "rewind(iun)".
The problem of the order is a valid point, and we should work to fix that.
However, the proposed change to nmlsrc.F90 won't work (as is): it breaks
the NMR weight change code.
Thanks for the report: I'll look into seeing how to make the order of the
(many) sander namelists less of a restriction.
....regards...dac
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Received on Mon May 29 2017 - 13:00:02 PDT
