Reimplement constant acceleration groups

[alexxy/gromacs.git] / src / gromacs / gmxpreprocess / tests / refdata / GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml
index 62ebe479c89637c1b128b6a320409c471755a7fe..0cf43f926cf3f10dd02ea09fd748e5bd2e7a45c6 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsDefineParametersWithValuesIncludingAssignment.xml
@@ -249,11 +249,15 @@ temperature-lambdas      =
 calc-lambda-neighbors    = 1
 init-lambda-weights      = 
 dhdl-print-energy        = no
+sc-function              = beutler
 sc-alpha                 = 0
 sc-power                 = 1
 sc-r-power               = 6
 sc-sigma                 = 0.3
 sc-coul                  = no
+sc-gapsys-scale-linpoint-lj = 0.85
+sc-gapsys-scale-linpoint-q = 0.3
+sc-gapsys-sigma-lj       = 0.3
 separate-dhdl-file       = yes
 dhdl-derivatives         = yes
 dh_hist_size             = 0
@@ -300,5 +304,8 @@ electric-field-z         = 0 0 0 0
 
 ; Density guided simulation
 density-guided-simulation-active = false
+
+; QM/MM with CP2K
+qmmm-cp2k-active         = false
 </String>
 </ReferenceData>