From: Justin Lemkul <jalemkul@vt.edu>
Date: Wed, 19 Jun 2013 11:47:30 +0000 (-0400)
Subject: Fixes to config.h.cmakein to set GMX_QMMM_ORCA.
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=0e4e3ca811336600d31da2f29c19709a258fd92a;p=alexxy%2Fgromacs.git

Fixes to config.h.cmakein to set GMX_QMMM_ORCA.

Installing using ORCA for QM calculations would proceed without
any issue, but the mdrun executable was nonfunctional because
GMX_QMMM_ORCA was never #defined, so the code was not correctly
compiled.

Fixes #1286

Change-Id: I230ded2d3cdbd9c5fc3e865d0b20049effb16766
---

diff --git a/src/config.h.cmakein b/src/config.h.cmakein
index ffa22a1fab..f023d21787 100644
--- a/src/config.h.cmakein
+++ b/src/config.h.cmakein
@@ -166,6 +166,9 @@
 /* Use (modified) Mopac 7 for QM-MM calculations */
 #cmakedefine GMX_QMMM_MOPAC
 
+/* Use ORCA for QM-MM calculations */
+#cmakedefine GMX_QMMM_ORCA
+
 /* Use the GROMACS software 1/sqrt(x) */
 #cmakedefine GMX_SOFTWARE_INVSQRT