From: Justin Lemkul <jalemkul@vt.edu>
Date: Thu, 24 Apr 2014 14:45:41 +0000 (-0400)
Subject: Made ORCA compile.
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=53fc9d0eeb255ca9f17d454bd19445a30675bc33;p=alexxy%2Fgromacs.git

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
---

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