qmmm xyz files from region directive

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Just Got Here
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Posts 1
Dear all,

I'm trying to setup a qmmm set of jobs and it's coming well nice except for this particular detail.

In the input file I have the following blocks:

prepare
 ...
 modify segment 400 quantum
 modify segment 500 quantum
 ...
end


prepare runs ok, somewhere in the output i have " number of quantum atoms 5" which is correct.

my qmmm block goes like:

qmmm
   region   qm
   maxiter  100
   ncycles  10
   density  espfit
   xyz      35_qm
end


as per the documentation, i should get a load of xyz-formatted files, each with the coordinates of all the 5 quantum atoms.

but all my xyz files only contain only the coordinates of segment 400 and never of segment 500.

any comments are much appreciated. i'm totally at odds.

if it matters, it's nwchem 6.5+r26243-4 from the debian repos and has been working flawlessly in every other aspect.

all the best,
pedro

Just Got Here
Threads 1
Posts 2
I got around this by the brute force method - remove nwchem, re-install, configure...


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