From 53fc9d0eeb255ca9f17d454bd19445a30675bc33 Mon Sep 17 00:00:00 2001 From: Justin Lemkul Date: Thu, 24 Apr 2014 10:45:41 -0400 Subject: [PATCH] Made ORCA compile. 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 --- src/gromacs/mdlib/qmmm.c | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/gromacs/mdlib/qmmm.c b/src/gromacs/mdlib/qmmm.c index ad0b66e387..8119e6ed85 100644 --- a/src/gromacs/mdlib/qmmm.c +++ b/src/gromacs/mdlib/qmmm.c @@ -197,7 +197,7 @@ real call_QMroutine(t_commrec gmx_unused *cr, t_forcerec gmx_unused *fr, t_QMrec #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 @@ -770,7 +770,7 @@ void init_QMMMrec(t_commrec *cr, #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); + init_orca(qr->qm[0]); #else gmx_fatal(FARGS, "Ab-initio calculation only supported with Gamess, Gaussian or ORCA."); #endif -- 2.22.0