Dear all, I am going to use Gromacs/ORCA interface for QM/MM calculation in the metalloenzyme model. I have done some QMMM calculations with other interface (AMBER/TURBOMOLE) I am also familiar with QM in ORCA but new user of Gromacs!
I could get general overview how this feature works in Gromacs (from 2 provided tutorial examples and also Q/A of users in the mailing list) but that would be great to have a successful sample model to reproduce data before running the real model. I was going to test "Thymine dimer splitting" as given example with MOPAC interface (http://wwwuser.gwdg.de/~ggroenh/SaoCarlos2008/html/tutorial.html) and using provided files from the website then use ORCA interface for QM part but it was not successful. so can you please someone share the example with me (inputs/output). Any help would be really appreciated! Regards, Zahra -- Zahra Aliakbar Tehrani Ph.D. in Physical Organic Chemistry Post-Doctoral Researcher, Institute of Organic Chemistry & Biochemistry AS CR, v.v.i. (IOCB), 166 10 Praha 6 E-mail: [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].
