On Mon, Sep 05, 2016, Anna Cebrian Prats wrote:
>
> I already prepared the system, but when I tried to run the QM/MM
> minimization, the calculation stops here :
>
> getting new box info from bottom of inpcrd
> | INFO: Old style inpcrd file read
>
> peek_ewald_inpcrd: SHOULD NOT BE HERE ?¿
> 91.1230 101.2050 87.7350 90.0000 90.0000 90.0000" Appear at the end of the rst file
Does this job run OK if you set ifqnt=0? I suspect that it has nothing
to do with QM/MM, but you should run this test to find out. We are probably
going to need more information about how you prepared the system.
....dac
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Received on Tue Sep 06 2016 - 04:30:02 PDT
