Fix conditional in assertion

The B-charges should be defined to use FEP in PME. The condition
was changed to the opposite in fdac5efa5ed51dd9b8486ca35227708b62fb08ef

diff --git a/src/gromacs/ewald/pme.cpp b/src/gromacs/ewald/pme.cpp
index 027cc6f245c12368ef468a3c5316911fbe38b824..9044c496d21fc7a340ba8b75ca692d29a217b3c2 100644 (file)
--- a/src/gromacs/ewald/pme.cpp
+++ b/src/gromacs/ewald/pme.cpp
@@ -1781,7 +1781,7 @@ void gmx_pme_reinit_atoms(gmx_pme_t*                pme,
 {
     if (pme->gpu != nullptr)
     {
-        GMX_ASSERT(!(pme->bFEP_q && !chargesB.empty()),
+        GMX_ASSERT(!(pme->bFEP_q && chargesB.empty()),
                    "B state charges must be specified if running Coulomb FEP on the GPU");
         pme_gpu_reinit_atoms(pme->gpu, numAtoms, chargesA.data(), pme->bFEP_q ? chargesB.data() : nullptr);
     }