>
> I have tried top generate a qmmm input file based on API. This is my input
> file:
> &cntrl
> imin=0,irest=1,ntx=5,
> nstlim=20000,dt=0.001,
>
> You need a title card before the &cntrl namelist.
And, if I can add something to Andy's comments: consider strongly doing a
short QM/MM simulation wtih a semiempirical model like PM3 or PM6 first.
After you have gotten through any other glitches, and are satisfied that
things look OK, you can throw away the initial run and change to QUICK, if
you wish.
I am concerned that you are trying to carry out a rather complex and slow
simulation when you are so new to Amber.
...dac
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Received on Fri Jan 03 2025 - 16:00:02 PST
