MM energy blow up after 2 steps although Geo opt works in QMMM

ghislain.m... at ghislain.m... at
Thu May 7 23:11:46 UTC 2015

Nevermind, I found the problem. Actually the charge on the Fe atom 
decreased to 0 because it was being kicked away from the other QM atoms, 
not the other way around. In the end, it was the translation of the QM 
fragment within the simulation box that was the issue. The QM waters were 
being translated while my Fe atom was reset to the origin due to its mass 
being only defined within the Quickstep module (for the MM module mass was 

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