Merge branch release-4-6

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / readir.c

diff --git a/src/gromacs/gmxpreprocess/readir.c b/src/gromacs/gmxpreprocess/readir.c
index 5675b2fab01740caf2615bfad14419fd92ea47ad..72da1996f061af4954a43daaa82be7163fde6be1 100644 (file)
--- a/src/gromacs/gmxpreprocess/readir.c
+++ b/src/gromacs/gmxpreprocess/readir.c
@@ -1047,6 +1047,13 @@ void check_ir(const char *mdparin, t_inputrec *ir, t_gromppopts *opts,
             }
         }
     }
+    else
+    {
+        if (ir->epc == epcMTTK)
+        {
+            warning_error(wi, "MTTK pressure coupling requires a Velocity-verlet integrator");
+        }
+    }
 
     /* ELECTROSTATICS */
     /* More checks are in triple check (grompp.c) */
@@ -4145,6 +4152,11 @@ void double_check(t_inputrec *ir, matrix box, gmx_bool bConstr, warninp_t wi)
         }
     }
 
+    if (bConstr && ir->epc == epcMTTK)
+    {
+        warning_note(wi, "MTTK with constraints is deprecated, and will be removed in GROMACS 5.1");
+    }
+
     if (ir->LincsWarnAngle > 90.0)
     {
         sprintf(warn_buf, "lincs-warnangle can not be larger than 90 degrees, setting it to 90.\n");