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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