Make it possible to use FEP lambda states as a reaction coordinate in AWH. Atom masse...

[alexxy/gromacs.git] / src / gromacs / awh / tests / refdata / WithParameters_BiasTest_ForcesBiasPmf_5.xml

diff --git a/src/gromacs/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_5.xml b/src/gromacs/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_5.xml
index 7309c59486b9b4fe336695b678decd4d76a80e00..902717c221ad994ef3aac79809d72b3ca54916bc 100644 (file)
--- a/src/gromacs/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_5.xml
+++ b/src/gromacs/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_5.xml
@@ -12,20 +12,20 @@
     <Real>-70.000000000000014</Real>
     <Real>-49.999999999999986</Real>
     <Real>-5.0000000000000604</Real>
-    <Real>-49.999999999999993</Real>
-    <Real>-5</Real>
+    <Real>-50.000000000000043</Real>
+    <Real>-5.0000000000000568</Real>
     <Real>80.000000000000014</Real>
     <Real>-184.99999999999989</Real>
     <Real>-64.999999999999829</Real>
-    <Real>75.000000000000071</Real>
+    <Real>75.000000000000128</Real>
     <Real>10.000000000000011</Real>
-    <Real>-59.999999999999943</Real>
-    <Real>-9.999999999999897</Real>
-    <Real>-4.9999999999999485</Real>
+    <Real>-60.000000000000057</Real>
+    <Real>-10.000000000000009</Real>
+    <Real>-5.0000000000000053</Real>
     <Real>60</Real>
     <Real>0</Real>
-    <Real>-44.999999999999929</Real>
-    <Real>60.000000000000057</Real>
+    <Real>-44.999999999999986</Real>
+    <Real>60</Real>
     <Real>5.3290705182007514e-14</Real>
     <Real>-30.000000000000028</Real>
     <Real>-59.999999999999943</Real>
@@ -37,19 +37,19 @@
     <Real>4.9999999999999973</Real>
     <Real>0.19999999999999815</Real>
     <Real>11.250000000000004</Real>
-    <Real>3.1999999999999966</Real>
+    <Real>3.2000000000000055</Real>
     <Real>8.4500000000000011</Real>
     <Real>33.799999999999969</Real>
     <Real>4.0499999999999874</Real>
     <Real>11.250000000000021</Real>
-    <Real>1.7999999999999965</Real>
-    <Real>1.7999999999999965</Real>
-    <Real>0.049999999999998976</Real>
-    <Real>0.44999999999999746</Real>
+    <Real>1.8000000000000034</Real>
+    <Real>1.8000000000000034</Real>
+    <Real>0.050000000000000086</Real>
+    <Real>0.45000000000000084</Real>
     <Real>6.049999999999998</Real>
     <Real>1.2500000000000022</Real>
     <Real>7.1999999999999993</Real>
-    <Real>6.0500000000000105</Real>
+    <Real>6.049999999999998</Real>
     <Real>1.2500000000000022</Real>
     <Real>0.45000000000000084</Real>
     <Real>1.7999999999999965</Real>
@@ -60,20 +60,20 @@
     <Real>-6.9999999999999991</Real>
     <Real>-4.9999999999999973</Real>
     <Real>0.25000000000000266</Real>
-    <Real>-10.000000000000002</Real>
-    <Real>-0.75</Real>
+    <Real>-10.000000000000007</Real>
+    <Real>-0.75000000000000888</Real>
     <Real>-8</Real>
     <Real>-27.749999999999982</Real>
     <Real>-3.2499999999999947</Real>
     <Real>-11.250000000000021</Real>
-    <Real>-0.99999999999999956</Real>
+    <Real>-1.000000000000002</Real>
     <Real>0</Real>
     <Real>0</Real>
-    <Real>-0.24999999999999711</Real>
+    <Real>-0.2500000000000005</Real>
     <Real>-5.9999999999999982</Real>
     <Real>0</Real>
-    <Real>-6.7499999999999956</Real>
-    <Real>-6.0000000000000107</Real>
+    <Real>-6.7499999999999982</Real>
+    <Real>-5.9999999999999982</Real>
     <Real>-5.5511151231257827e-15</Real>
     <Real>0</Real>
     <Real>0</Real>
@@ -88,14 +88,14 @@
     <Real>-3.5460149559446359</Real>
     <Real>-3.5687884755542472</Real>
     <Real>-3.4901303714495153</Real>
-    <Real>-3.4970015262603624</Real>
+    <Real>-3.4970015262603629</Real>
     <Real>-3.4496621504416853</Real>
     <Real>-3.2125376886451624</Real>
     <Real>-2.91505863813991</Real>
     <Real>-2.7962936950351538</Real>
     <Real>-2.8888307484050659</Real>
     <Real>-2.9753285114361296</Real>
-    <Real>-2.8869539267116591</Real>
+    <Real>-2.8869539267116595</Real>
     <Real>-2.7654523327441973</Real>
     <Real>-2.7283623342197525</Real>
     <Real>-2.7247454958847039</Real>
@@ -113,7 +113,7 @@
     <Real>4.1747174038020365</Real>
     <Real>4.1623670231442622</Real>
     <Real>4.0396595028897746</Real>
-    <Real>4.1446557041188061</Real>
+    <Real>4.144655704118807</Real>
     <Real>3.9896509587172271</Real>
     <Real>3.7345175271931224</Real>
     <Real>3.7345175271931224</Real>