Nonperiodic QMMM

ilya ily... at gmail.com
Fri Nov 21 20:12:10 UTC 2008


Dear all,

I just ran some tests for non periodic qm/mm calculation and noticed
that when ECOUPLE is NONE
it prints the following message:

 *** 23:04:55 WARNING in qmmm_main:qmmm_create_force_env err=-300
QMMM     ***
 *** PERIODIC CALCULATION WITH NONE COUPLING WAS REQUESTED! SWITCHING
OFF   ***
 *** THE PERIODIC KEYWORD SINCE PERIODIC AND NON-PERIODIC CALCULATION
WITH  ***
 *** NONE COUPLING REPRESENT THE SAME METHOD! qmmm_main.F line
200       ***

though I set up PERIODIC to NONE everywhere (well, I think so) where
possible. It seems that it still wanted periodic before this message.
Where exactly should I turn it off?

Thanks in advance.
Ilya.


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