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

[Mohsen Asadbegi]

Thanks for your answer,

I want to simulate interaction of amyloid-beta peptide and CU(II) ion in
non-bonded modes. Non-bonded parameters of some metal ions like ZN(II),
CAD(II), and CA(II) are provided in CHARMM36. So what is the difference
among copper ion and zinc/cadmium and calcium ions? Moreover, I the last
version of CHARMM36, non-bonded parameters of the copper metal CU is added,
but I need parameters of the CU(II) ion.

Regards
Mohsen

On Sat, 16 Mar 2019 at 16:28, Paul Bauer <paul.bauer.q at gmail.com> wrote:

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