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Introduce explicit parameters for gapsys-sc.
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxpreprocess
/
tests
/
refdata
/
GetIrTest_AcceptsKeyWithoutValue.xml
diff --git
a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml
b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml
index 343af36cad09a179b24be8b4f2e3de5bc3db22bc..5ca2760ed362ad5cd16ca2434ee2bd4e2f39d9c0 100644
(file)
--- a/
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml
+++ b/
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsKeyWithoutValue.xml
@@
-255,6
+255,9
@@
sc-power = 1
sc-r-power = 6
sc-sigma = 0.3
sc-coul = no
+sc-scale-linpoint-LJ-gapsys = 0.85
+sc-scale-linpoint-Q-gapsys = 0.3
+sc-sigma-LJ-gapsys = 0.3
separate-dhdl-file = yes
dhdl-derivatives = yes
dh_hist_size = 0