Thanks Dr. Justin, Let me try.
~Amir On Sat, Dec 30, 2017 at 8:14 AM, Justin Lemkul <jalem...@vt.edu> wrote: > > > On 12/30/17 12:23 AM, Amir Zeb wrote: > >> Alright Dr. Justin, >> >> Is it kindly possible to get CHARMM-compatible parameters for Mn2+ which >> you haven't included in the port? >> I'm searching the literature too to find something worthy. >> > > The parameters that we consider compatible with CHARMM are > dx.doi.org/10.1021/jp309150r > > We have used them recently in a protein that coordinates Mn2+ via His, > which requires additional bonded parameters for proper coordination, see > https://doi.org/10.1128/AAC.01572-17 (parameters in the SI). > > -Justin > > -- > ================================================== > > Justin A. Lemkul, Ph.D. > Assistant Professor > Virginia Tech Department of Biochemistry > > 303 Engel Hall > 340 West Campus Dr. > Blacksburg, VA 24061 > > jalem...@vt.edu | (540) 231-3129 > http://www.biochem.vt.edu/people/faculty/JustinLemkul.html > > ================================================== > > -- > 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.