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Introduce explicit parameters for gapsys-sc.
[alexxy/gromacs.git]
/
src
/
gromacs
/
gmxpreprocess
/
tests
/
refdata
/
GetIrTest_AcceptsElectricFieldPulsed.xml
diff --git
a/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml
b/src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml
index 96b74dfec237da7d6bfbfb963ba2f0b71b9af697..902a7b45fe7d5f40914d1e2b023d84224cf24fcb 100644
(file)
--- a/
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.xml
+++ b/
src/gromacs/gmxpreprocess/tests/refdata/GetIrTest_AcceptsElectricFieldPulsed.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