Dear nwchem developers and users,
I wonder if AIMD/MM module can deal with biomolecule system. According to the documentation, the AIMD/MM must follow the scheme listed below:
NWPW
QMMM
......
END
END
nwpw
SIMULATION_CELL
boundary_conditions aperiodic
END
end
task pspw gradient
nwpw
car-parrinello
......
end
end
task pspw car-parrinello
But the task pspw gradient can only be applied for crystal structure, right?
So is it possible to obtain the gradient from dft theory then perform car-parrinello dynamics?
Thanks.
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