[gmx-users] question about the QM/MM calcuation in Gromacs/ORCA interface

[Mahnaz Tehrani]

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: zahra.aliakbar_tehrani at uochb.cas.cz