Hi, I've been trying for days to try to figure out how to configure GROMACS for mixed QM/MM modeling, and it is a nightmare. The only manuals in existence seem to give less than half the story, and I have no experience with this kind of program.
I have managed to do ./configure --with-qmmm-gaussian, make, make install, although I was unable to get MPI or FFTw working. I then extracted the Fortran subroutines listed in http://wwwuser.gwdg.de/%7Eggroenh/roadmap.pdf, although most of the subroutines supposedly in l701.F were actually in osutil.F or utilam.F, and I'm not sure I added coding in the right place, if that matters, since the pdf doesn't indicate where to add it. I decided to add it at the bottom of the coding, but before the RETURN and END commands. I have also created a subdirectory ~/modlinks/ which contains l301, l510, l701, and l9999 directories. My problem now is attempting to make the executables (l301.exe, l510.exe, l701.exe, and l9999.exe). Apparently I need make files similar to http://wwwuser.gwdg.de/%7Eggroenh/l301.make, but I cannot figure out how to write them or where to find them. Even with this make file, I still don't understand how to actually build the executable. Finally, I will need to change several environment variables to set the path of ~/modlinks, but I'm not sure which ones. The manual seems to indicate inserting %subst lxxx /home/user/modlinks/lxxx (where lxxx is presumably l301, l510, l701, or l9999) into the input file (but it doesn't say which input file, when, or where), and setting $DEVEL_DIR to ~/modlinks, but again, not how to do this. Any help here would be greatly appreciated. I really don't have any idea what to do, and there seem to be literally no web sites (at least none found by Google) with any advice whatsoever. My setup: GROMACS 4.0.5, single precision Gaussian g03 OS: Ubuntu shell: bash Thanks Michael Eby _______________________________________________ gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
