[AMBER] possible bug for reading &qmmm after &lmod

From: liu junjun <ljjlp03.gmail.com>
Date: Fri, 19 May 2017 00:00:01 +0800

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 -->

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,

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Received on Thu May 18 2017 - 09:30:02 PDT
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