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.baue...@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.7...@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. > > -- > > Gromacs Users mailing list > > > > * Please search the archive at > > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > > posting! > > > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > > > * For (un)subscribe requests visit > > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > > send a mail to gmx-users-requ...@gromacs.org. > > > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before > posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or > send a mail to gmx-users-requ...@gromacs.org. > -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.