Add end-to-end tests of energy minimization

[alexxy/gromacs.git] / src / programs / mdrun / tests / simulationdatabase.cpp

diff --git a/src/programs/mdrun/tests/simulationdatabase.cpp b/src/programs/mdrun/tests/simulationdatabase.cpp
index 72ff4bb6a2d1f13a602a20605431a3be1b9cb1d0..5f3e0b7fe7ce75d79bf5d2892f2bcfda2adebcf0 100644 (file)
--- a/src/programs/mdrun/tests/simulationdatabase.cpp
+++ b/src/programs/mdrun/tests/simulationdatabase.cpp
@@ -111,8 +111,26 @@ MdpFileValues mdpFileValueDatabase_g
     {
         "alanine_vsite_solvated", { {
                                         "constraints", "all-bonds"
+                                    },
+                                    {
+                                        "compressibility", "5e-10"
+                                    },
+                                    {
+                                        "tau-p", "1000"
                                     } }
     },
+    // Zwitterionic glycine in vacuo
+    {
+        "glycine_vacuo", { {
+                               "constraints", "h-bonds"
+                           } }
+    },
+    // Zwitterionic glycine in vacuo, without constraints
+    {
+        "glycine_no_constraints_vacuo", { {
+                                              "constraints", "none"
+                                          } }
+    },
     // Nonanol molecule in vacuo, topology suitable for testing FEP
     // on KE, angles, dihedral restraints, coulomb and vdw
     {