Hi Natalia, I am not aware whether the QM/MM implementation in GROMACS works in 4.6, nor with which Gaussian version was intended to work in the past. Perhaps Gerrit Groenhof or someone on gmx-users can update us here?
I'm not sure what "diff file" you are seeking, either. Can you elaborate please? Mark ---------- Forwarded message ---------- From: <ku...@nh.cas.cz> Date: Fri, Apr 12, 2013 at 1:53 PM Subject: [Fwd: QM MM modification] To: mark.abra...@scilifelab.se Good afternoon! My name is Natallia Kulik and I am working in Czech Academy of Sciences on the project of simulation oh substrate-enzyme interaction of hexosaminidases. I want to use Gromacs 4.6 with QM implementation (Gaussian 09) for my calculation. However unfortunately we can't correctly change gaussian file. Could you, please, send us diff-file from the original version of gaussian (for gaussian 09 or 03)? Thank you very much, Natallia -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
