biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff
? search:
summary | shortlog | log | commit | commitdiff | tree
raw | inline | side by side
Disable awh-potential=convolved when using AWH with pull and FEP
[alexxy/gromacs.git] / src / gromacs / applied_forces / awh / tests / refdata / WithParameters_BiasTest_ForcesBiasPmf_3.xml
diff --git a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_3.xml b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_3.xml
index 89d0b3483678d50b7d1dbc34a243159094ca5a6c..a08d1514c12bbeef3b772432e83bdc5a6f375272 100644 (file)
--- a/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_3.xml
+++ b/src/gromacs/applied_forces/awh/tests/refdata/WithParameters_BiasTest_ForcesBiasPmf_3.xml
@@ -9,51 +9,51 @@
   </Sequence>
   <Sequence Name="Force">
     <Int Name="Length">21</Int>
-    <Real>0.21526724902654093</Real>
-    <Real>0.0003716804337800827</Real>
-    <Real>0.0023506021278663566</Real>
-    <Real>1.8012407615664505e-14</Real>
-    <Real>1.818215991704466e-05</Real>
-    <Real>-1.8182159915952154e-05</Real>
-    <Real>-6.788375906408334e-06</Real>
-    <Real>6.7883759915004787e-06</Real>
-    <Real>1.6429796433937993e-14</Real>
-    <Real>6.7883759305581166e-06</Real>
-    <Real>-6.7883759311136313e-06</Real>
-    <Real>-3.5538537690812251</Real>
-    <Real>-2.0147107048388269</Real>
-    <Real>-2.7052521678814729</Real>
-    <Real>-1.0406813794780656</Real>
-    <Real>-3.967066260592401</Real>
-    <Real>-0.8790759844891981</Real>
-    <Real>-1.6612940249811192</Real>
-    <Real>-2.6184399315060443</Real>
-    <Real>-1.2743003165852878</Real>
-    <Real>-0.86472575028404164</Real>
+    <Real>0.21526724902654029</Real>
+    <Real>0.00037168043378189554</Real>
+    <Real>0.0023506021278633634</Real>
+    <Real>1.8322908294787776e-14</Real>
+    <Real>1.8182159860257569e-05</Real>
+    <Real>-1.8182159861071263e-05</Real>
+    <Real>-6.7883759693111072e-06</Real>
+    <Real>6.7883758926473613e-06</Real>
+    <Real>-4.5547116425681544e-14</Real>
+    <Real>6.7883759521357456e-06</Real>
+    <Real>-6.7883759527878661e-06</Real>
+    <Real>-3.5538537690811625</Real>
+    <Real>-2.0147107048387864</Real>
+    <Real>-2.7052521678814814</Real>
+    <Real>-1.0406813794780831</Real>
+    <Real>-3.967066260592377</Real>
+    <Real>-0.87907598448922164</Real>
+    <Real>-1.6612940249811217</Real>
+    <Real>-2.6184399315060456</Real>
+    <Real>-1.2743003165853</Real>
+    <Real>-0.86472575028406273</Real>
   </Sequence>
   <Sequence Name="Potential">
     <Int Name="Length">21</Int>
     <Real>5.3171052747656216</Real>
     <Real>5.3139634951471235</Real>
     <Real>5.3139852805648378</Real>
-    <Real>5.3139597783455494</Real>
-    <Real>5.3139599283044348</Real>
-    <Real>5.3139599283044348</Real>
+    <Real>5.3139597783455503</Real>
+    <Real>5.313959928304433</Real>
+    <Real>5.313959928304433</Real>
+    <Real>5.3139598111771384</Real>
+    <Real>5.3139598111771384</Real>
+    <Real>5.3139597783455486</Real>
+    <Real>5.3139598111771358</Real>
     <Real>5.3139598111771358</Real>
-    <Real>5.3139598111771367</Real>
-    <Real>5.3139597783455494</Real>
-    <Real>5.3139598111771393</Real>
-    <Real>5.3139598111771393</Real>
     <Real>5.8523574407739245</Real>
-    <Real>5.9095177081415207</Real>
-    <Real>5.5891055083437378</Real>
+    <Real>5.9095177081415198</Real>
+    <Real>5.5891055083437386</Real>
     <Real>5.5179043538034485</Real>
-    <Real>5.6909400832286137</Real>
+    <Real>5.6909400832286163</Real>
     <Real>5.5084236091309347</Real>
     <Real>5.4647638463620405</Real>
     <Real>5.4221743541770948</Real>
     <Real>5.4793615522962513</Real>
-    <Real>5.4998305387193378</Real>
+    <Real>5.4998305387193387</Real>
   </Sequence>
   <Sequence Name="PotentialJump">
     <Int Name="Length">21</Int>
@@ -67,7 +67,7 @@
     <Real>0</Real>
     <Real>0</Real>
     <Real>0</Real>
-    <Real>0.60502446654887332</Real>
+    <Real>0.60502446654887443</Real>
     <Real>0</Real>
     <Real>0</Real>
     <Real>0</Real>
@@ -77,54 +77,54 @@
     <Real>0</Real>
     <Real>0</Real>
     <Real>0</Real>
-    <Real>0.8348538915067063</Real>
+    <Real>0.83485389150670652</Real>
   </Sequence>
   <Sequence Name="PointBias">
     <Int Name="Length">21</Int>
-    <Real>-2.7472944451046044</Real>
-    <Real>-2.761382468216012</Real>
-    <Real>-2.8841487700294044</Real>
-    <Real>-3.2209538871703414</Real>
+    <Real>-2.747294445104604</Real>
+    <Real>-2.7613824682160115</Real>
+    <Real>-2.884148770029404</Real>
+    <Real>-3.2209538871703418</Real>
     <Real>-3.5026939887681463</Real>
-    <Real>-3.5195714843782056</Real>
-    <Real>-3.4502423109495881</Real>
+    <Real>-3.519571484378206</Real>
+    <Real>-3.4502423109495886</Real>
     <Real>-3.469814270443778</Real>
     <Real>-3.4405375988254123</Real>
-    <Real>-3.222664975160936</Real>
-    <Real>-2.9351106219650442</Real>
+    <Real>-3.2226649751609369</Real>
+    <Real>-2.9351106219650438</Real>
     <Real>-2.8182713948302314</Real>
-    <Real>-2.9109204815675662</Real>
+    <Real>-2.9109204815675658</Real>
     <Real>-2.9974201933988711</Real>
-    <Real>-2.9090456202639374</Real>
-    <Real>-2.7875440262964752</Real>
-    <Real>-2.7504540277720304</Real>
-    <Real>-2.7468371894369819</Real>
-    <Real>-2.7467110222070819</Real>
-    <Real>-2.7467093840049168</Real>
-    <Real>-2.7467093840049168</Real>
+    <Real>-2.909045620263937</Real>
+    <Real>-2.7875440262964748</Real>
+    <Real>-2.75045402777203</Real>
+    <Real>-2.7468371894369814</Real>
+    <Real>-2.7467110222070814</Real>
+    <Real>-2.7467093840049159</Real>
+    <Real>-2.7467093840049159</Real>
   </Sequence>
   <Sequence Name="PointLogPmfsum">
     <Int Name="Length">21</Int>
-    <Real>4.0544222744639065</Real>
-    <Real>4.0544222744639065</Real>
-    <Real>4.0544222744639065</Real>
-    <Real>4.0544222744639065</Real>
-    <Real>4.6151742683824608</Real>
-    <Real>4.4405502576634461</Real>
-    <Real>4.4441023756206013</Real>
-    <Real>4.3362531480424424</Real>
-    <Real>4.4431072875080853</Real>
-    <Real>4.3095557059880116</Real>
-    <Real>4.0544222744639065</Real>
-    <Real>4.0544222744639065</Real>
-    <Real>4.0544222744639065</Real>
-    <Real>4.3095557021915543</Real>
-    <Real>4.0544222744639065</Real>
-    <Real>4.0544222744639065</Real>
-    <Real>4.0544222744639065</Real>
-    <Real>4.0544222744639065</Real>
-    <Real>4.0544222744639065</Real>
-    <Real>4.0544222744639065</Real>
-    <Real>4.0544222744639065</Real>
+    <Real>4.0544222744639056</Real>
+    <Real>4.0544222744639056</Real>
+    <Real>4.0544222744639056</Real>
+    <Real>4.0544222744639056</Real>
+    <Real>4.6151742683824599</Real>
+    <Real>4.4405502576634452</Real>
+    <Real>4.4441023756206004</Real>
+    <Real>4.3362531480424416</Real>
+    <Real>4.4431072875080844</Real>
+    <Real>4.3095557059880107</Real>
+    <Real>4.0544222744639056</Real>
+    <Real>4.0544222744639056</Real>
+    <Real>4.0544222744639056</Real>
+    <Real>4.3095557021915534</Real>
+    <Real>4.0544222744639056</Real>
+    <Real>4.0544222744639056</Real>
+    <Real>4.0544222744639056</Real>
+    <Real>4.0544222744639056</Real>
+    <Real>4.0544222744639056</Real>
+    <Real>4.0544222744639056</Real>
+    <Real>4.0544222744639056</Real>
   </Sequence>
 </ReferenceData>
Local GROMACS mirror with custom stuff