Reimplement constant acceleration groups

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

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml
index 72c39c0c0e3ea041031f2ce4b466e8babfc3c0db..2298676e1656d32c757d780dfeef2d002c0b4317 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsEmptyLines.xml
@@ -249,17 +249,23 @@ 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
 dh_hist_spacing          = 0.1
 
 ; Non-equilibrium MD stuff
+acc-grps                 = 
+accelerate               = 
 freezegrps               = 
 freezedim                = 
 cos-acceleration         = 0
@@ -298,5 +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>