Activate QMMM MDModule

[alexxy/gromacs.git] / src / gromacs / applied_forces / qmmm / qmmmforceprovider.cpp

diff --git a/src/gromacs/applied_forces/qmmm/qmmmforceprovider.cpp b/src/gromacs/applied_forces/qmmm/qmmmforceprovider.cpp
index f685efdcf7df1ddac204a3a754dcba3226bbcbcf..451aae269d2b2ce6e6894e8bd499b023f59f6a55 100644 (file)
--- a/src/gromacs/applied_forces/qmmm/qmmmforceprovider.cpp
+++ b/src/gromacs/applied_forces/qmmm/qmmmforceprovider.cpp
@@ -103,7 +103,7 @@ void QMMMForceProvider::appendLog(const std::string& msg)
 void QMMMForceProvider::initCP2KForceEnvironment(const t_commrec& cr)
 {
     // Check that we have filename either defined in KVT or deduced from *.tpr name
-    GMX_RELEASE_ASSERT(parameters_.qmFileNameBase_.empty(),
+    GMX_RELEASE_ASSERT(!parameters_.qmFileNameBase_.empty(),
                        "Names of CP2K input/output files is not defined in QMMMParameters");