Update 02_bss-fun-metad-analysis.ipynb

jmichel80 · web-flow · commit f236249f5ec8 · 2023-12-06T23:56:48.000+01:00
diff --git a/02_funnel_metad/02_bss-fun-metad-analysis.ipynb b/02_funnel_metad/02_bss-fun-metad-analysis.ipynb
@@ -331,7 +331,7 @@
    "source": [
     "### Part 2.6 - Multiple repeats\n",
     "\n",
-    "We can see from the plot above that the free energy estimate still fluctuates quite a lot. In practice, I have seen that often you need around 1 microsecond-long simulations to converge the free energy. The estimate never completely plateaus, just oscillates within a 1 kcal/mol range.\n",
+    "We can see from the plot above that the free energy estimate still fluctuates quite a lot. The estimate never completely plateaus, just oscillates within a 1 kcal/mol range.\n",
     "\n",
     "In order to get a good error estimate, you should do multiple independent simulations. I've provided the data for 5 repeats. Let's plot them all together, while also estimating the mean of the 5 repeats at each timepoint."
    ]

Original file line number	Diff line number	Diff line change
`@@ -331,7 +331,7 @@`
`331`	`331`	`"source": [`
`332`	`332`	`"### Part 2.6 - Multiple repeats\n",`
`333`	`333`	`"\n",`
`334`		`- "We can see from the plot above that the free energy estimate still fluctuates quite a lot. In practice, I have seen that often you need around 1 microsecond-long simulations to converge the free energy. The estimate never completely plateaus, just oscillates within a 1 kcal/mol range.\n",`
	`334`	`+ "We can see from the plot above that the free energy estimate still fluctuates quite a lot. The estimate never completely plateaus, just oscillates within a 1 kcal/mol range.\n",`
`335`	`335`	`"\n",`
`336`	`336`	`"In order to get a good error estimate, you should do multiple independent simulations. I've provided the data for 5 repeats. Let's plot them all together, while also estimating the mean of the 5 repeats at each timepoint."`
`337`	`337`	`]`