[gmx-users] Configuring QM/MM for Gaussian/GROMACS
michael.eby at case.edu
Thu Jul 30 22:18:56 CEST 2009
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.
GROMACS 4.0.5, single precision
More information about the gromacs.org_gmx-users