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HIS protonation changed to automatic mode
1 parent 37a2359 commit 75041e5

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  • education/HADDOCK3/HADDOCK3-protein-protein-basic

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education/HADDOCK3/HADDOCK3-protein-protein-basic/index.md

Lines changed: 2 additions & 20 deletions
Original file line numberDiff line numberDiff line change
@@ -701,16 +701,7 @@ molecules = [
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# Parameters for each stage are defined below, prefer full paths
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# ====================================================================
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[topoaa]
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autohis = false
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[topoaa.mol1]
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nhisd = 0
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nhise = 1
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hise_1 = 75
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[topoaa.mol2]
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nhisd = 1
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hisd_1 = 76
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nhise = 1
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hise_1 = 15
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autohis = true
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[rigidbody]
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tolerance = 5
@@ -787,16 +778,7 @@ molecules = [
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# ====================================================================
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[topoaa]
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autohis = false
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[topoaa.mol1]
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nhisd = 0
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nhise = 1
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hise_1 = 75
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[topoaa.mol2]
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nhisd = 1
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hisd_1 = 76
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nhise = 1
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hise_1 = 15
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autohis = true
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[rigidbody]
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tolerance = 5

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