Hi all,
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)".
By the way, I am using AmberTools17.
All the best,
Junjun
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Received on Thu May 18 2017 - 09:30:02 PDT
