You cannot generate the desired parameters (.itp) for metals in the ATB server. In fact even CGenFF or RED server are also not useful for metals. However, if you have access to any DFT modeling in house to perform QM calculations using Gaussian etc., you can generate/build your own force field for these particular kind of molecules.
Hope that's helpful. On Tue, Feb 11, 2020, 18:23 Neha Tiwari <[email protected]> wrote: > Dear Gromacs Experts, > I want to parametrize Ferric citrate and have already performed DFT > calculations using different basis sets, but I am unable to upload the > refined molecule on, ATB so that I can get its topology files to proceed > further. > Please help. > > Thanks in advance. > Neha. > -- > 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 [email protected]. > -- 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 [email protected].
