Hi,
I have a basic doubt. I am using a polymer in a solution of ionic liquid. The forcefield I am using for polymer is charmm. And the forcefield I use for the ionic liquid is OPLS. How can I account for the cross terms in the Pair_coeff between the atoms of the polymer and that of the ionic liquid?
It would be very helpful to get an answer
Thank you
Bharath.R
Hi,
I have a basic doubt. I am using a polymer in a solution of ionic liquid.
The forcefield I am using for polymer is charmm. And the forcefield I use
for the ionic liquid is OPLS. How can I account for the cross terms in the
Pair_coeff between the atoms of the polymer and that of the ionic liquid?
you cannot.
this is one of the major issues when mixing
different force fields. you do have an inconsistency
that you cannot resolve. many force fields have
different strategies how they balance charge
distribution against non-bonded repulsion and
attraction.
you also may have a problem with consistent
treatment of 1-4 exclusions.
cheers,
axel.
It's up to you. I suggest you find a paper in the literature
modeling this system, and see what they did.
Steve