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Drude systems recomputing #291

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Drude systems recomputing #291

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c597448
Recalculated FF for drude system-257 (issue #277)
comcon1 Feb 12, 2026
30ba456
Recalculated FF for drude system-733 (issue #277)
comcon1 Feb 13, 2026
daf0c4a
Recalculated FF for drude system-743 (issue #277)
comcon1 Feb 13, 2026
12ab33f
Update READMEs for last two commits
comcon1 Feb 16, 2026
2845b99
Recompute for two systems (736,737)
comcon1 Feb 16, 2026
c325154
remove duplicating mapping file. Fix error in POPCcharmmPolarizable m…
comcon1 Feb 16, 2026
fee4556
fix mistake in README (736)
comcon1 Feb 16, 2026
499e446
Fix 733 after mapping-fix
comcon1 Feb 16, 2026
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34 changes: 17 additions & 17 deletions Molecules/membrane/POPC/mappingPOPCcharmmPolarizable.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -146,7 +146,7 @@ M_G1C11H2_M:
ATOMNAME: H10Y
FRAGMENT: sn-1
M_G1C11D_M:
ATOMNAME: DC31
ATOMNAME: DC310
FRAGMENT: sn-1
M_G1C12_M:
ATOMNAME: C311
Expand All @@ -158,7 +158,7 @@ M_G1C12H2_M:
ATOMNAME: H11Y
FRAGMENT: sn-1
M_G1C12D_M:
ATOMNAME: DC31
ATOMNAME: DC311
FRAGMENT: sn-1
M_G1C13_M:
ATOMNAME: C312
Expand All @@ -170,7 +170,7 @@ M_G1C13H2_M:
ATOMNAME: H12Y
FRAGMENT: sn-1
M_G1C13D_M:
ATOMNAME: DC31
ATOMNAME: DC312
FRAGMENT: sn-1
M_G1C14_M:
ATOMNAME: C313
Expand All @@ -182,7 +182,7 @@ M_G1C14H2_M:
ATOMNAME: H13Y
FRAGMENT: sn-1
M_G1C14D_M:
ATOMNAME: DC31
ATOMNAME: DC313
FRAGMENT: sn-1
M_G1C15_M:
ATOMNAME: C314
Expand All @@ -194,7 +194,7 @@ M_G1C15H2_M:
ATOMNAME: H14Y
FRAGMENT: sn-1
M_G1C15D_M:
ATOMNAME: DC31
ATOMNAME: DC314
FRAGMENT: sn-1
M_G1C16_M:
ATOMNAME: C315
Expand All @@ -206,7 +206,7 @@ M_G1C16H2_M:
ATOMNAME: H15Y
FRAGMENT: sn-1
M_G1C16D_M:
ATOMNAME: DC31
ATOMNAME: DC315
FRAGMENT: sn-1
M_G1C17_M:
ATOMNAME: C316
Expand All @@ -221,7 +221,7 @@ M_G1C17H3_M:
ATOMNAME: H16Z
FRAGMENT: sn-1
M_G1C17D_M:
ATOMNAME: DC31
ATOMNAME: DC316
FRAGMENT: sn-1
M_G2_M:
ATOMNAME: C2
Expand Down Expand Up @@ -362,7 +362,7 @@ M_G2C11H1_M:
ATOMNAME: H101
FRAGMENT: sn-2
M_G2C11D_M:
ATOMNAME: DC21
ATOMNAME: DC210
FRAGMENT: sn-2
M_G2C12_M:
ATOMNAME: C211
Expand All @@ -374,7 +374,7 @@ M_G2C12H2_M:
ATOMNAME: H11S
FRAGMENT: sn-2
M_G2C12D_M:
ATOMNAME: DC21
ATOMNAME: DC211
FRAGMENT: sn-2
M_G2C13_M:
ATOMNAME: C212
Expand All @@ -386,7 +386,7 @@ M_G2C13H2_M:
ATOMNAME: H12S
FRAGMENT: sn-2
M_G2C13D_M:
ATOMNAME: DC21
ATOMNAME: DC212
FRAGMENT: sn-2
M_G2C14_M:
ATOMNAME: C213
Expand All @@ -398,7 +398,7 @@ M_G2C14H2_M:
ATOMNAME: H13S
FRAGMENT: sn-2
M_G2C14D_M:
ATOMNAME: DC21
ATOMNAME: DC213
FRAGMENT: sn-2
M_G2C15_M:
ATOMNAME: C214
Expand All @@ -410,7 +410,7 @@ M_G2C15H2_M:
ATOMNAME: H14S
FRAGMENT: sn-2
M_G2C15D_M:
ATOMNAME: DC21
ATOMNAME: DC214
FRAGMENT: sn-2
M_G2C16_M:
ATOMNAME: C215
Expand All @@ -422,7 +422,7 @@ M_G2C16H2_M:
ATOMNAME: H15S
FRAGMENT: sn-2
M_G2C16D_M:
ATOMNAME: DC21
ATOMNAME: DC215
FRAGMENT: sn-2
M_G2C17_M:
ATOMNAME: C216
Expand All @@ -434,7 +434,7 @@ M_G2C17H2_M:
ATOMNAME: H16S
FRAGMENT: sn-2
M_G2C17D_M:
ATOMNAME: DC21
ATOMNAME: DC216
FRAGMENT: sn-2
M_G2C18_M:
ATOMNAME: C217
Expand All @@ -446,7 +446,7 @@ M_G2C18H2_M:
ATOMNAME: H17S
FRAGMENT: sn-2
M_G2C18D_M:
ATOMNAME: DC21
ATOMNAME: DC217
FRAGMENT: sn-2
M_G2C19_M:
ATOMNAME: C218
Expand All @@ -461,7 +461,7 @@ M_G2C19H3_M:
ATOMNAME: H18T
FRAGMENT: sn-2
M_G2C19D_M:
ATOMNAME: DC21
ATOMNAME: DC218
FRAGMENT: sn-2
M_G3_M:
ATOMNAME: C1
Expand Down Expand Up @@ -580,4 +580,4 @@ M_G3N6C3H3_M:
M_G3N6C3D_M:
ATOMNAME: DC15
FRAGMENT: headgroup


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