Merge release-5-1 into master

[alexxy/gromacs.git] / src / gromacs / mdlib / coupling.cpp

diff --git a/src/gromacs/mdlib/coupling.cpp b/src/gromacs/mdlib/coupling.cpp
index 004ac6d2c7bd01a53063981b645ab14027962e69..e057bbf9e02167dd8bff85e5cc517e806fe8ddf2 100644 (file)
--- a/src/gromacs/mdlib/coupling.cpp
+++ b/src/gromacs/mdlib/coupling.cpp
@@ -1077,6 +1077,11 @@ int **init_npt_vars(t_inputrec *ir, t_state *state, t_extmass *MassQ, gmx_bool b
     nnhpres = state->nnhpres;
     nh      = state->nhchainlength;
 
+    if (EI_VV(ir->eI) && (ir->epc == epcMTTK) && (ir->etc != etcNOSEHOOVER))
+    {
+        gmx_fatal(FARGS, "Cannot do MTTK pressure coupling without Nose-Hoover temperature control");
+    }
+
     init_npt_masses(ir, state, MassQ, TRUE);
 
     /* first, initialize clear all the trotter calls */