There are probably larger issues here with the QM/MM interface.
I made no effort to test the validity of any simulation done with
ORCA (since I don't have ORCA and I don't do QM/MM), so issues
definitely remain.
Change-Id: Ibd5dd83d05a3b42c641f0fc9def75c4641e3a7d4
#elif defined GMX_QMMM_GAUSSIAN
QMener = call_gaussian(cr, fr, qm, mm, f, fshift);
#elif defined GMX_QMMM_ORCA
#elif defined GMX_QMMM_GAUSSIAN
QMener = call_gaussian(cr, fr, qm, mm, f, fshift);
#elif defined GMX_QMMM_ORCA
- QMener = call_orca(cr, fr, qm, mm, f, fshift);
+ QMener = call_orca(fr, qm, mm, f, fshift);
#else
gmx_fatal(FARGS, "Ab-initio calculation only supported with Gamess, Gaussian or ORCA.");
#endif
#else
gmx_fatal(FARGS, "Ab-initio calculation only supported with Gamess, Gaussian or ORCA.");
#endif
#elif defined GMX_QMMM_GAUSSIAN
init_gaussian(cr, qr->qm[0], qr->mm);
#elif defined GMX_QMMM_ORCA
#elif defined GMX_QMMM_GAUSSIAN
init_gaussian(cr, qr->qm[0], qr->mm);
#elif defined GMX_QMMM_ORCA
- init_orca(cr, qr->qm[0], qr->mm);
#else
gmx_fatal(FARGS, "Ab-initio calculation only supported with Gamess, Gaussian or ORCA.");
#endif
#else
gmx_fatal(FARGS, "Ab-initio calculation only supported with Gamess, Gaussian or ORCA.");
#endif