On 3/16/19 9:06 AM, Mohsen Asadbegi wrote:
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
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?
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
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
