Reimplement constant acceleration groups

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

diff --git a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml
index dddb943d272184e37fdef50ad06c52cd948f4c5b..f1a0281dc907616ccd7ad911421fb1b300188f3f 100644 (file)
--- a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml
+++ b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_HandlesDifferentKindsOfMdpLines.xml
@@ -20,6 +20,8 @@ nsteps                   = 0
 init_step                = 0
 ; Part index is updated automatically on checkpointing (keeps files separate)
 simulation-part          = 1
+; Multiple time-stepping
+mts                      = no
 ; mode for center of mass motion removal
 comm-mode                = Linear
 ; number of steps for center of mass motion removal
@@ -67,12 +69,10 @@ compressed-x-grps        = System
 energygrps               = 
 
 ; NEIGHBORSEARCHING PARAMETERS
-; cut-off scheme (Verlet: particle based cut-offs, group: using charge groups)
+; cut-off scheme (Verlet: particle based cut-offs)
 cutoff-scheme            = Verlet
 ; nblist update frequency
 nstlist                  = 10
-; ns algorithm (simple or grid)
-ns-type                  = Grid
 ; Periodic boundary conditions: xyz, no, xy
 pbc                      = xyz
 periodic-molecules       = no
@@ -143,28 +143,8 @@ refcoord-scaling         = No
 
 ; OPTIONS FOR QMMM calculations
 QMMM                     = no
-; Groups treated Quantum Mechanically
+; Groups treated with MiMiC
 QMMM-grps                = 
-; QM method             
-QMmethod                 = 
-; QMMM scheme           
-QMMMscheme               = normal
-; QM basisset           
-QMbasis                  = 
-; QM charge             
-QMcharge                 = 
-; QM multiplicity       
-QMmult                   = 
-; Surface Hopping       
-SH                       = 
-; CAS space options     
-CASorbitals              = 
-CASelectrons             = 
-SAon                     = 
-SAoff                    = 
-SAsteps                  = 
-; Scale factor for MM charges
-MMChargeScaleFactor      = 1
 
 ; SIMULATED ANNEALING  
 ; Type of annealing for each temperature group (no/single/periodic)
@@ -269,11 +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
@@ -317,6 +301,11 @@ userreal4                = 0
 electric-field-x         = 0 0 0 0
 electric-field-y         = 0 0 0 0
 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>