Hello
I am using sf-tddft method to study aggregate state but i have not much idea how to find force field parameter using Amber which can be used in qchem input like this
C 2.05500000 2.76030000 8.03970000 -1 2 3 4 27
…
and also
$force_field_params
NumAtomTypes 8
AtomType -1 -0.03210000 3.3996695 0.1094
AtomType -2 0.05145000 2.6495328 0.0157
…
how can i generate these values.
Can anyone help me with that please?
I suggest that you use the built-in AMBER/Q-Chem QM/MM interface that comes with AMBER (and the force field generator that comes with it), rather than trying to define this as a force field in Q-Chem. That capability really only exists to support the CHARMM/Q-Chem interface.
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can you explain about how it is done using Q-chem/charmm interface. Like how should start and any other software i need.
Thanku for your valuable suggestion
Requires learning to use CHARMM. Perhaps see this tutorial:
The Q-Chem/CHARMM interface is described here:
https://doi.org/10.1002/jcc.20587