[gmx-users] CU2+ nonbonded parameteres (sigma and epsilon)

Paul Bauer paul.bauer.q at gmail.com
Sat Mar 16 13:58:32 CET 2019


Classical force fields are a bad way to describe the behaviour of
transition metals such as CU2+, because they are not able to cover the
behaviour of the D-orbitals with just the sigma and epsilon parameters.
What are you planning to use the model for? It is possible to parametrize
transition metals for this, but it is a lengthy and time consuming process.

Kindest regards

On Fri, 15 Mar 2019, 19:53 Mohsen Asadbegi, <mohsenasad.7091 at gmail.com>

> Hi!
> I need to add non-bonded CU2+ ion to CHRAMM36. How can I find these
> parameters (sigma and epsilon)? Does it enough to define CU2+ by its
> charge, mass, sigma and epsilon?
> In addition, I want to know that what are the units of sigma and epsilon in
> the CHARMM36 force field?
> Regards,
> Mohsen Asadbegi.
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