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Add HIS(charmm)->HSE(martini22) mapping #610

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merged 2 commits into from
Sep 5, 2024
Merged

Add HIS(charmm)->HSE(martini22) mapping #610

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6568294
Add HIS(charmm)->HSE(martini22) mapping
pckroon Sep 5, 2024
a0ef3ab
Add gromos(HIS)->martini22(HSE) mapping
pckroon Sep 5, 2024
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30 changes: 30 additions & 0 deletions vermouth/data/mappings/his.charmm.mapping
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Original file line number Diff line number Diff line change
@@ -0,0 +1,30 @@
[ block ]
[ from ]
charmm
[ to ]
martini22

[ from blocks ]
HIS

[ to blocks ]
HSE

[ mapping ]
N BB
HN BB
CA BB
HA BB
CB SC1
HB1 SC1
HB2 SC1
CD2 SC2
HD2 SC2
CG SC1
NE2 SC2
HE2 SC2
ND1 SC3
CE1 SC3
HE1 SC3
C BB
O BB
27 changes: 27 additions & 0 deletions vermouth/data/mappings/his.gromos.mapping
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Original file line number Diff line number Diff line change
@@ -0,0 +1,27 @@
[ block ]
[ from ]
gromos
[ to ]
martini22

[ from blocks ]
HIS

[ to blocks ]
HSE

[ mapping ]
N BB
H BB
CA BB
CB SC1
CG SC1
ND1 SC3
HD1 SC3
CD2 SC2
HD2 SC2
CE1 SC3
HE1 SC3
NE2 SC2
C BB
O BB
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