diff --git a/Molecules/membrane/POPC/mappingPOPCcharmmPolarizable.yaml b/Molecules/membrane/POPC/mappingPOPCcharmmPolarizable.yaml index fed9b8bff..ccfe24ce7 100644 --- a/Molecules/membrane/POPC/mappingPOPCcharmmPolarizable.yaml +++ b/Molecules/membrane/POPC/mappingPOPCcharmmPolarizable.yaml @@ -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 @@ -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 @@ -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 @@ -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 @@ -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 @@ -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 @@ -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 @@ -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 @@ -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 @@ -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 @@ -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 @@ -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 @@ -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 @@ -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 @@ -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 @@ -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 @@ -580,4 +580,4 @@ M_G3N6C3H3_M: M_G3N6C3D_M: ATOMNAME: DC15 FRAGMENT: headgroup - \ No newline at end of file + diff --git a/Molecules/membrane/POPC/mappingPOPCcharmmPolarizable2023.yaml b/Molecules/membrane/POPC/mappingPOPCcharmmPolarizable2023.yaml deleted file mode 100644 index 327bbbcd0..000000000 --- a/Molecules/membrane/POPC/mappingPOPCcharmmPolarizable2023.yaml +++ /dev/null @@ -1,583 +0,0 @@ -M_G1_M: - ATOMNAME: C3 - FRAGMENT: glycerol backbone -M_G1H1_M: - ATOMNAME: HX - FRAGMENT: glycerol backbone -M_G1H2_M: - ATOMNAME: HY - FRAGMENT: glycerol backbone -M_G1D_M: - ATOMNAME: DC3 - FRAGMENT: glycerol backbone -M_G1O1_M: - ATOMNAME: O31 - FRAGMENT: glycerol backbone -M_G1O1D1_M: - ATOMNAME: DO31 - FRAGMENT: glycerol backbone -M_G1O1D2_M: - ATOMNAME: LPMC - FRAGMENT: glycerol backbone -M_G1O1D3_M: - ATOMNAME: LPMD - FRAGMENT: glycerol backbone -M_G1C2_M: - ATOMNAME: C31 - FRAGMENT: sn-1 -M_G1C2D_M: - ATOMNAME: DC31 - FRAGMENT: sn-1 -M_G1C2O1_M: - ATOMNAME: O32 - FRAGMENT: sn-1 -M_G1C2O1D1_M: - ATOMNAME: DO32 - FRAGMENT: sn-1 -M_G1C2O1D2_M: - ATOMNAME: LP1C - FRAGMENT: sn-1 -M_G1C2O1D3_M: - ATOMNAME: LP1D - FRAGMENT: sn-1 -M_G1C3_M: - ATOMNAME: C32 - FRAGMENT: sn-1 -M_G1C3H1_M: - ATOMNAME: H2X - FRAGMENT: sn-1 -M_G1C3H2_M: - ATOMNAME: H2Y - FRAGMENT: sn-1 -M_G1C3D_M: - ATOMNAME: DC32 - FRAGMENT: sn-1 -M_G1C4_M: - ATOMNAME: C33 - FRAGMENT: sn-1 -M_G1C4H1_M: - ATOMNAME: H3X - FRAGMENT: sn-1 -M_G1C4H2_M: - ATOMNAME: H3Y - FRAGMENT: sn-1 -M_G1C4D_M: - ATOMNAME: DC33 - FRAGMENT: sn-1 -M_G1C5_M: - ATOMNAME: C34 - FRAGMENT: sn-1 -M_G1C5H1_M: - ATOMNAME: H4X - FRAGMENT: sn-1 -M_G1C5H2_M: - ATOMNAME: H4Y - FRAGMENT: sn-1 -M_G1C5D_M: - ATOMNAME: DC34 - FRAGMENT: sn-1 -M_G1C6_M: - ATOMNAME: C35 - FRAGMENT: sn-1 -M_G1C6H1_M: - ATOMNAME: H5X - FRAGMENT: sn-1 -M_G1C6H2_M: - ATOMNAME: H5Y - FRAGMENT: sn-1 -M_G1C6D_M: - ATOMNAME: DC35 - FRAGMENT: sn-1 -M_G1C7_M: - ATOMNAME: C36 - FRAGMENT: sn-1 -M_G1C7H1_M: - ATOMNAME: H6X - FRAGMENT: sn-1 -M_G1C7H2_M: - ATOMNAME: H6Y - FRAGMENT: sn-1 -M_G1C7D_M: - ATOMNAME: DC36 - FRAGMENT: sn-1 -M_G1C8_M: - ATOMNAME: C37 - FRAGMENT: sn-1 -M_G1C8H1_M: - ATOMNAME: H7X - FRAGMENT: sn-1 -M_G1C8H2_M: - ATOMNAME: H7Y - FRAGMENT: sn-1 -M_G1C8D_M: - ATOMNAME: DC37 - FRAGMENT: sn-1 -M_G1C9_M: - ATOMNAME: C38 - FRAGMENT: sn-1 -M_G1C9H1_M: - ATOMNAME: H8X - FRAGMENT: sn-1 -M_G1C9H2_M: - ATOMNAME: H8Y - FRAGMENT: sn-1 -M_G1C9D_M: - ATOMNAME: DC38 - FRAGMENT: sn-1 -M_G1C10_M: - ATOMNAME: C39 - FRAGMENT: sn-1 -M_G1C10H1_M: - ATOMNAME: H9X - FRAGMENT: sn-1 -M_G1C10H2_M: - ATOMNAME: H9Y - FRAGMENT: sn-1 -M_G1C10D_M: - ATOMNAME: DC39 - FRAGMENT: sn-1 -M_G1C11_M: - ATOMNAME: C310 - FRAGMENT: sn-1 -M_G1C11H1_M: - ATOMNAME: H10X - FRAGMENT: sn-1 -M_G1C11H2_M: - ATOMNAME: H10Y - FRAGMENT: sn-1 -M_G1C11D_M: - ATOMNAME: DC310 - FRAGMENT: sn-1 -M_G1C12_M: - ATOMNAME: C311 - FRAGMENT: sn-1 -M_G1C12H1_M: - ATOMNAME: H11X - FRAGMENT: sn-1 -M_G1C12H2_M: - ATOMNAME: H11Y - FRAGMENT: sn-1 -M_G1C12D_M: - ATOMNAME: DC311 - FRAGMENT: sn-1 -M_G1C13_M: - ATOMNAME: C312 - FRAGMENT: sn-1 -M_G1C13H1_M: - ATOMNAME: H12X - FRAGMENT: sn-1 -M_G1C13H2_M: - ATOMNAME: H12Y - FRAGMENT: sn-1 -M_G1C13D_M: - ATOMNAME: DC312 - FRAGMENT: sn-1 -M_G1C14_M: - ATOMNAME: C313 - FRAGMENT: sn-1 -M_G1C14H1_M: - ATOMNAME: H13X - FRAGMENT: sn-1 -M_G1C14H2_M: - ATOMNAME: H13Y - FRAGMENT: sn-1 -M_G1C14D_M: - ATOMNAME: DC313 - FRAGMENT: sn-1 -M_G1C15_M: - ATOMNAME: C314 - FRAGMENT: sn-1 -M_G1C15H1_M: - ATOMNAME: H14X - FRAGMENT: sn-1 -M_G1C15H2_M: - ATOMNAME: H14Y - FRAGMENT: sn-1 -M_G1C15D_M: - ATOMNAME: DC314 - FRAGMENT: sn-1 -M_G1C16_M: - ATOMNAME: C315 - FRAGMENT: sn-1 -M_G1C16H1_M: - ATOMNAME: H15X - FRAGMENT: sn-1 -M_G1C16H2_M: - ATOMNAME: H15Y - FRAGMENT: sn-1 -M_G1C16D_M: - ATOMNAME: DC315 - FRAGMENT: sn-1 -M_G1C17_M: - ATOMNAME: C316 - FRAGMENT: sn-1 -M_G1C17H1_M: - ATOMNAME: H16X - FRAGMENT: sn-1 -M_G1C17H2_M: - ATOMNAME: H16Y - FRAGMENT: sn-1 -M_G1C17H3_M: - ATOMNAME: H16Z - FRAGMENT: sn-1 -M_G1C17D_M: - ATOMNAME: DC316 - FRAGMENT: sn-1 -M_G2_M: - ATOMNAME: C2 - FRAGMENT: glycerol backbone -M_G2H1_M: - ATOMNAME: HS - FRAGMENT: glycerol backbone -M_G2D_M: - ATOMNAME: DC2 - FRAGMENT: glycerol backbone -M_G2O1_M: - ATOMNAME: O21 - FRAGMENT: glycerol backbone -M_G2O1D1_M: - ATOMNAME: DO21 - FRAGMENT: glycerol backbone -M_G2O1D2_M: - ATOMNAME: LPMA - FRAGMENT: glycerol backbone -M_G2O1D3_M: - ATOMNAME: LPMB - FRAGMENT: glycerol backbone -M_G2C2_M: - ATOMNAME: C21 - FRAGMENT: sn-2 -M_G2C2D_M: - ATOMNAME: DC21 - FRAGMENT: sn-2 -M_G2C2O1_M: - ATOMNAME: O22 - FRAGMENT: sn-2 -M_G2C2O1D1_M: - ATOMNAME: DO22 - FRAGMENT: sn-2 -M_G2C2O1D2_M: - ATOMNAME: LP1A - FRAGMENT: sn-2 -M_G2C2O1D3_M: - ATOMNAME: LP1B - FRAGMENT: sn-2 -M_G2C3_M: - ATOMNAME: C22 - FRAGMENT: sn-2 -M_G2C3H1_M: - ATOMNAME: H2R - FRAGMENT: sn-2 -M_G2C3H2_M: - ATOMNAME: H2S - FRAGMENT: sn-2 -M_G2C3D_M: - ATOMNAME: DC22 - FRAGMENT: sn-2 -M_G2C4_M: - ATOMNAME: C23 - FRAGMENT: sn-2 -M_G2C4H1_M: - ATOMNAME: H3R - FRAGMENT: sn-2 -M_G2C4H2_M: - ATOMNAME: H3S - FRAGMENT: sn-2 -M_G2C4D_M: - ATOMNAME: DC23 - FRAGMENT: sn-2 -M_G2C5_M: - ATOMNAME: C24 - FRAGMENT: sn-2 -M_G2C5H1_M: - ATOMNAME: H4R - FRAGMENT: sn-2 -M_G2C5H2_M: - ATOMNAME: H4S - FRAGMENT: sn-2 -M_G2C5D_M: - ATOMNAME: DC24 - FRAGMENT: sn-2 -M_G2C6_M: - ATOMNAME: C25 - FRAGMENT: sn-2 -M_G2C6H1_M: - ATOMNAME: H5R - FRAGMENT: sn-2 -M_G2C6H2_M: - ATOMNAME: H5S - FRAGMENT: sn-2 -M_G2C6D_M: - ATOMNAME: DC25 - FRAGMENT: sn-2 -M_G2C7_M: - ATOMNAME: C26 - FRAGMENT: sn-2 -M_G2C7H1_M: - ATOMNAME: H6R - FRAGMENT: sn-2 -M_G2C7H2_M: - ATOMNAME: H6S - FRAGMENT: sn-2 -M_G2C7D_M: - ATOMNAME: DC26 - FRAGMENT: sn-2 -M_G2C8_M: - ATOMNAME: C27 - FRAGMENT: sn-2 -M_G2C8H1_M: - ATOMNAME: H7R - FRAGMENT: sn-2 -M_G2C8H2_M: - ATOMNAME: H7S - FRAGMENT: sn-2 -M_G2C8D_M: - ATOMNAME: DC27 - FRAGMENT: sn-2 -M_G2C9_M: - ATOMNAME: C28 - FRAGMENT: sn-2 -M_G2C9H1_M: - ATOMNAME: H8R - FRAGMENT: sn-2 -M_G2C9H2_M: - ATOMNAME: H8S - FRAGMENT: sn-2 -M_G2C9D_M: - ATOMNAME: DC28 - FRAGMENT: sn-2 -M_G2C10_M: - ATOMNAME: C29 - FRAGMENT: sn-2 -M_G2C10H1_M: - ATOMNAME: H91 - FRAGMENT: sn-2 -M_G2C10D_M: - ATOMNAME: DC29 - FRAGMENT: sn-2 -M_G2C11_M: - ATOMNAME: C210 - FRAGMENT: sn-2 -M_G2C11H1_M: - ATOMNAME: H101 - FRAGMENT: sn-2 -M_G2C11D_M: - ATOMNAME: DC210 - FRAGMENT: sn-2 -M_G2C12_M: - ATOMNAME: C211 - FRAGMENT: sn-2 -M_G2C12H1_M: - ATOMNAME: H11R - FRAGMENT: sn-2 -M_G2C12H2_M: - ATOMNAME: H11S - FRAGMENT: sn-2 -M_G2C12D_M: - ATOMNAME: DC211 - FRAGMENT: sn-2 -M_G2C13_M: - ATOMNAME: C212 - FRAGMENT: sn-2 -M_G2C13H1_M: - ATOMNAME: H12R - FRAGMENT: sn-2 -M_G2C13H2_M: - ATOMNAME: H12S - FRAGMENT: sn-2 -M_G2C13D_M: - ATOMNAME: DC212 - FRAGMENT: sn-2 -M_G2C14_M: - ATOMNAME: C213 - FRAGMENT: sn-2 -M_G2C14H1_M: - ATOMNAME: H13R - FRAGMENT: sn-2 -M_G2C14H2_M: - ATOMNAME: H13S - FRAGMENT: sn-2 -M_G2C14D_M: - ATOMNAME: DC213 - FRAGMENT: sn-2 -M_G2C15_M: - ATOMNAME: C214 - FRAGMENT: sn-2 -M_G2C15H1_M: - ATOMNAME: H14R - FRAGMENT: sn-2 -M_G2C15H2_M: - ATOMNAME: H14S - FRAGMENT: sn-2 -M_G2C15D_M: - ATOMNAME: DC214 - FRAGMENT: sn-2 -M_G2C16_M: - ATOMNAME: C215 - FRAGMENT: sn-2 -M_G2C16H1_M: - ATOMNAME: H15R - FRAGMENT: sn-2 -M_G2C16H2_M: - ATOMNAME: H15S - FRAGMENT: sn-2 -M_G2C16D_M: - ATOMNAME: DC215 - FRAGMENT: sn-2 -M_G2C17_M: - ATOMNAME: C216 - FRAGMENT: sn-2 -M_G2C17H1_M: - ATOMNAME: H16R - FRAGMENT: sn-2 -M_G2C17H2_M: - ATOMNAME: H16S - FRAGMENT: sn-2 -M_G2C17D_M: - ATOMNAME: DC216 - FRAGMENT: sn-2 -M_G2C18_M: - ATOMNAME: C217 - FRAGMENT: sn-2 -M_G2C18H1_M: - ATOMNAME: H17R - FRAGMENT: sn-2 -M_G2C18H2_M: - ATOMNAME: H17S - FRAGMENT: sn-2 -M_G2C18D_M: - ATOMNAME: DC217 - FRAGMENT: sn-2 -M_G2C19_M: - ATOMNAME: C218 - FRAGMENT: sn-2 -M_G2C19H1_M: - ATOMNAME: H18R - FRAGMENT: sn-2 -M_G2C19H2_M: - ATOMNAME: H18S - FRAGMENT: sn-2 -M_G2C19H3_M: - ATOMNAME: H18T - FRAGMENT: sn-2 -M_G2C19D_M: - ATOMNAME: DC218 - FRAGMENT: sn-2 -M_G3_M: - ATOMNAME: C1 - FRAGMENT: glycerol backbone -M_G3H1_M: - ATOMNAME: HA - FRAGMENT: glycerol backbone -M_G3H2_M: - ATOMNAME: HB - FRAGMENT: glycerol backbone -M_G3D_M: - ATOMNAME: DC1 - FRAGMENT: glycerol backbone -M_G3O1_M: - ATOMNAME: O11 - FRAGMENT: glycerol backbone -M_G3O1D_M: - ATOMNAME: DO11 - FRAGMENT: glycerol backbone -M_G3P2_M: - ATOMNAME: P - FRAGMENT: headgroup -M_G3P2D_M: - ATOMNAME: DP - FRAGMENT: headgroup -M_G3P2O1_M: - ATOMNAME: O14 - FRAGMENT: headgroup -M_G3P2O1D_M: - ATOMNAME: DO14 - FRAGMENT: headgroup -M_G3P2O2_M: - ATOMNAME: O13 - FRAGMENT: headgroup -M_G3P2O2D_M: - ATOMNAME: DO13 - FRAGMENT: headgroup -M_G3O3_M: - ATOMNAME: O12 - FRAGMENT: headgroup -M_G3O3D_M: - ATOMNAME: DO12 - FRAGMENT: headgroup -M_G3C4_M: - ATOMNAME: C11 - FRAGMENT: headgroup -M_G3C4H1_M: - ATOMNAME: H11A - FRAGMENT: headgroup -M_G3C4H2_M: - ATOMNAME: H11B - FRAGMENT: headgroup -M_G3C4D_M: - ATOMNAME: DC11 - FRAGMENT: headgroup -M_G3C5_M: - ATOMNAME: C12 - FRAGMENT: headgroup -M_G3C5H1_M: - ATOMNAME: H12A - FRAGMENT: headgroup -M_G3C5H2_M: - ATOMNAME: H12B - FRAGMENT: headgroup -M_G3C5D_M: - ATOMNAME: DC12 - FRAGMENT: headgroup -M_G3N6_M: - ATOMNAME: N - FRAGMENT: headgroup -M_G3N6D_M: - ATOMNAME: DN - FRAGMENT: headgroup -M_G3N6C1_M: - ATOMNAME: C13 - FRAGMENT: headgroup -M_G3N6C1H1_M: - ATOMNAME: H13A - FRAGMENT: headgroup -M_G3N6C1H2_M: - ATOMNAME: H13B - FRAGMENT: headgroup -M_G3N6C1H3_M: - ATOMNAME: H13C - FRAGMENT: headgroup -M_G3N6C1D_M: - ATOMNAME: DC13 - FRAGMENT: headgroup -M_G3N6C2_M: - ATOMNAME: C14 - FRAGMENT: headgroup -M_G3N6C2H1_M: - ATOMNAME: H14A - FRAGMENT: headgroup -M_G3N6C2H2_M: - ATOMNAME: H14B - FRAGMENT: headgroup -M_G3N6C2H3_M: - ATOMNAME: H14C - FRAGMENT: headgroup -M_G3N6C2D_M: - ATOMNAME: DC14 - FRAGMENT: headgroup -M_G3N6C3_M: - ATOMNAME: C15 - FRAGMENT: headgroup -M_G3N6C3H1_M: - ATOMNAME: H15A - FRAGMENT: headgroup -M_G3N6C3H2_M: - ATOMNAME: H15B - FRAGMENT: headgroup -M_G3N6C3H3_M: - ATOMNAME: H15C - FRAGMENT: headgroup -M_G3N6C3D_M: - ATOMNAME: DC15 - FRAGMENT: headgroup - \ No newline at end of file diff --git a/Simulations/18c/55d/18c55dbc1844f880a0b8738ac30b0837a39cc03e/18c55dbc1844f880a0b8738ac30b0837a39cc03e/FormFactor.json b/Simulations/18c/55d/18c55dbc1844f880a0b8738ac30b0837a39cc03e/18c55dbc1844f880a0b8738ac30b0837a39cc03e/FormFactor.json index 2c32608a2..77cf5fa8d 100644 --- a/Simulations/18c/55d/18c55dbc1844f880a0b8738ac30b0837a39cc03e/18c55dbc1844f880a0b8738ac30b0837a39cc03e/FormFactor.json +++ b/Simulations/18c/55d/18c55dbc1844f880a0b8738ac30b0837a39cc03e/18c55dbc1844f880a0b8738ac30b0837a39cc03e/FormFactor.json @@ -1 +1,1002 @@ -[[0.0, 43.207001479323715], [0.001, 43.179498884256844], [0.002, 43.097004090747284], [0.0030000000000000005, 42.95955607636129], [0.004, 42.76721981231959], [0.005, 42.52008627749682], [0.006000000000000001, 42.218272480243606], [0.007000000000000001, 41.86192149040402], [0.008, 41.45120248479465], [0.009000000000000001, 40.986310810504136], [0.01, 40.46746807172264], [0.011000000000000001, 39.894922247529394], [0.012000000000000002, 39.26894785027293], [0.013000000000000001, 38.58984613707444], [0.014000000000000002, 37.85794539080479], [0.015, 37.07360129201258], [0.016, 36.237197410228354], [0.017, 35.34914585259783], [0.018000000000000002, 34.40988812103434], [0.019000000000000003, 33.41989624770515], [0.02, 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a/Simulations/18c/55d/18c55dbc1844f880a0b8738ac30b0837a39cc03e/18c55dbc1844f880a0b8738ac30b0837a39cc03e/README.yaml b/Simulations/18c/55d/18c55dbc1844f880a0b8738ac30b0837a39cc03e/18c55dbc1844f880a0b8738ac30b0837a39cc03e/README.yaml index efd40ca2c..ab7fca18c 100644 --- a/Simulations/18c/55d/18c55dbc1844f880a0b8738ac30b0837a39cc03e/18c55dbc1844f880a0b8738ac30b0837a39cc03e/README.yaml +++ b/Simulations/18c/55d/18c55dbc1844f880a0b8738ac30b0837a39cc03e/18c55dbc1844f880a0b8738ac30b0837a39cc03e/README.yaml @@ -4,6 +4,8 @@ TRJ: - - wrapped.dcd PDB: - - step3_charmm2omm.pdb +PSF: +- - step3_charmm2omm.psf PREEQTIME: 100 TIMELEFTOUT: 0 TEMPERATURE: 303 diff --git a/Simulations/18c/55d/18c55dbc1844f880a0b8738ac30b0837a39cc03e/18c55dbc1844f880a0b8738ac30b0837a39cc03e/TotalDensity.json b/Simulations/18c/55d/18c55dbc1844f880a0b8738ac30b0837a39cc03e/18c55dbc1844f880a0b8738ac30b0837a39cc03e/TotalDensity.json index c62eb31f5..97aaf76c7 100644 --- 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a/Simulations/18c/55d/18c55dbc1844f880a0b8738ac30b0837a39cc03e/18c55dbc1844f880a0b8738ac30b0837a39cc03e/thickness.json +++ b/Simulations/18c/55d/18c55dbc1844f880a0b8738ac30b0837a39cc03e/18c55dbc1844f880a0b8738ac30b0837a39cc03e/thickness.json @@ -1 +1 @@ -4.084172607421875 \ No newline at end of file +4.04716 \ No newline at end of file diff --git a/Simulations/1c2/f06/1c2f06a9172359ef0e7599536966edff86498b63/1c2f06a9172359ef0e7599536966edff86498b63/README.yaml b/Simulations/1c2/f06/1c2f06a9172359ef0e7599536966edff86498b63/1c2f06a9172359ef0e7599536966edff86498b63/README.yaml index cd538ccae..51fa5a7bb 100644 --- a/Simulations/1c2/f06/1c2f06a9172359ef0e7599536966edff86498b63/1c2f06a9172359ef0e7599536966edff86498b63/README.yaml +++ b/Simulations/1c2/f06/1c2f06a9172359ef0e7599536966edff86498b63/1c2f06a9172359ef0e7599536966edff86498b63/README.yaml @@ -12,7 +12,7 @@ TEMPERATURE: 303 COMPOSITION: POPC: NAME: POPC - MAPPING: mappingPOPCcharmmPolarizable2023.yaml + MAPPING: mappingPOPCcharmmPolarizable.yaml COUNT: - 64 - 64 diff --git a/Simulations/21e/025/21e0257dc453a389dfecaf1774e46253c23f4f5d/21e0257dc453a389dfecaf1774e46253c23f4f5d/README.yaml b/Simulations/21e/025/21e0257dc453a389dfecaf1774e46253c23f4f5d/21e0257dc453a389dfecaf1774e46253c23f4f5d/README.yaml index 818933160..6efaec7e4 100644 --- a/Simulations/21e/025/21e0257dc453a389dfecaf1774e46253c23f4f5d/21e0257dc453a389dfecaf1774e46253c23f4f5d/README.yaml +++ b/Simulations/21e/025/21e0257dc453a389dfecaf1774e46253c23f4f5d/21e0257dc453a389dfecaf1774e46253c23f4f5d/README.yaml @@ -10,7 +10,7 @@ TEMPERATURE: 303 COMPOSITION: POPC: NAME: POPC - MAPPING: mappingPOPCcharmmPolarizable2023.yaml + MAPPING: mappingPOPCcharmmPolarizable.yaml COUNT: - 64 - 64 diff --git a/Simulations/244/97f/24497f8f740c4466d91660c34cb1c2295265ede5/24497f8f740c4466d91660c34cb1c2295265ede5/README.yaml b/Simulations/244/97f/24497f8f740c4466d91660c34cb1c2295265ede5/24497f8f740c4466d91660c34cb1c2295265ede5/README.yaml index 4d78ddc75..67ae02b29 100644 --- a/Simulations/244/97f/24497f8f740c4466d91660c34cb1c2295265ede5/24497f8f740c4466d91660c34cb1c2295265ede5/README.yaml +++ b/Simulations/244/97f/24497f8f740c4466d91660c34cb1c2295265ede5/24497f8f740c4466d91660c34cb1c2295265ede5/README.yaml @@ -10,7 +10,7 @@ TEMPERATURE: 303 COMPOSITION: POPC: NAME: POPC - MAPPING: mappingPOPCcharmmPolarizable2023.yaml + MAPPING: mappingPOPCcharmmPolarizable.yaml COUNT: - 36 - 36 diff --git a/Simulations/273/eca/273eca556626ecfe2e8c9dbad5cc8b45cdf2c94b/273eca556626ecfe2e8c9dbad5cc8b45cdf2c94b/README.yaml b/Simulations/273/eca/273eca556626ecfe2e8c9dbad5cc8b45cdf2c94b/273eca556626ecfe2e8c9dbad5cc8b45cdf2c94b/README.yaml index f266fcfe7..b2d8a83f4 100644 --- a/Simulations/273/eca/273eca556626ecfe2e8c9dbad5cc8b45cdf2c94b/273eca556626ecfe2e8c9dbad5cc8b45cdf2c94b/README.yaml +++ b/Simulations/273/eca/273eca556626ecfe2e8c9dbad5cc8b45cdf2c94b/273eca556626ecfe2e8c9dbad5cc8b45cdf2c94b/README.yaml @@ -10,7 +10,7 @@ TEMPERATURE: 303 COMPOSITION: POPC: NAME: POPC - MAPPING: mappingPOPCcharmmPolarizable2023.yaml + MAPPING: mappingPOPCcharmmPolarizable.yaml COUNT: - 64 - 64 diff --git a/Simulations/2c6/ae5/2c6ae54d8ce9652f529cd674727a0602d06c8990/2c6ae54d8ce9652f529cd674727a0602d06c8990/FormFactor.json b/Simulations/2c6/ae5/2c6ae54d8ce9652f529cd674727a0602d06c8990/2c6ae54d8ce9652f529cd674727a0602d06c8990/FormFactor.json index 06739b0d3..f14cc84dc 100644 --- a/Simulations/2c6/ae5/2c6ae54d8ce9652f529cd674727a0602d06c8990/2c6ae54d8ce9652f529cd674727a0602d06c8990/FormFactor.json +++ b/Simulations/2c6/ae5/2c6ae54d8ce9652f529cd674727a0602d06c8990/2c6ae54d8ce9652f529cd674727a0602d06c8990/FormFactor.json @@ -1 +1,1002 @@ -[[0.0, 30.081620069112677], [0.001, 30.052228891388417], [0.002, 29.964068895128552], [0.0030000000000000005, 29.817180684388962], [0.004, 29.611631910326643], [0.005, 29.347517237816128], [0.006000000000000001, 29.024958298755056], [0.007000000000000001, 28.64410363210474], [0.008, 28.2051286107218], 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b/Simulations/2c6/ae5/2c6ae54d8ce9652f529cd674727a0602d06c8990/2c6ae54d8ce9652f529cd674727a0602d06c8990/README.yaml @@ -4,6 +4,8 @@ TRJ: - - wrapped_full_fixed_dt.xtc PDB: - - step2_charmm2omm.pdb +PSF: +- - step2_charmm2omm.psf PREEQTIME: 100 TIMELEFTOUT: 100 TEMPERATURE: 303 diff --git a/Simulations/2c6/ae5/2c6ae54d8ce9652f529cd674727a0602d06c8990/2c6ae54d8ce9652f529cd674727a0602d06c8990/TotalDensity.json b/Simulations/2c6/ae5/2c6ae54d8ce9652f529cd674727a0602d06c8990/2c6ae54d8ce9652f529cd674727a0602d06c8990/TotalDensity.json index d76509825..6ee02b187 100644 --- a/Simulations/2c6/ae5/2c6ae54d8ce9652f529cd674727a0602d06c8990/2c6ae54d8ce9652f529cd674727a0602d06c8990/TotalDensity.json +++ b/Simulations/2c6/ae5/2c6ae54d8ce9652f529cd674727a0602d06c8990/2c6ae54d8ce9652f529cd674727a0602d06c8990/TotalDensity.json @@ -1 +1,293 @@ -[[-4.193450523376465, 332.1268246821646], [-4.149540046691895, 332.1440426969662], [-4.105629570007324, 332.17798515416206], [-4.061719093322754, 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step2_drude.psf PREEQTIME: 0 TIMELEFTOUT: 50 TEMPERATURE: 303 @@ -18,7 +20,6 @@ COMPOSITION: NAME: SWM4 MAPPING: mappingSWM4water.yaml COUNT: 5040 -DIR_WRK: /media/osollila/Data1/tmp/DATABANK/ PUBLICATION: null AUTHORS_CONTACT: Kav, Batuhan SYSTEM: 72POPE_5040SOL_303K @@ -26,9 +27,6 @@ SOFTWARE_VERSION: 7.5.0 FF: Charmm-Drude FF_SOURCE: initial structures from CHARMM-GUI v3.2.2 FF_DATE: 3/22/21 -CHK: null -TOP: null -CRD: null TRAJECTORY_SIZE: 682780340 TRJLENGTH: 300000.0 NUMBER_OF_ATOMS: 51408 diff --git a/Simulations/3da/77f/3da77f2fd11552f0b871d5b83133838d3251aa5a/3da77f2fd11552f0b871d5b83133838d3251aa5a/TotalDensity.json b/Simulations/3da/77f/3da77f2fd11552f0b871d5b83133838d3251aa5a/3da77f2fd11552f0b871d5b83133838d3251aa5a/TotalDensity.json index 0aeea7ffa..1e825d90e 100644 --- a/Simulations/3da/77f/3da77f2fd11552f0b871d5b83133838d3251aa5a/3da77f2fd11552f0b871d5b83133838d3251aa5a/TotalDensity.json +++ 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a/Simulations/780/d37/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/README.yaml b/Simulations/780/d37/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/README.yaml index 0457a4f45..400bfb41e 100644 --- a/Simulations/780/d37/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/README.yaml +++ b/Simulations/780/d37/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/780d3763c456a6837a6d65f48cc7e7b14e4a3a6e/README.yaml @@ -10,7 +10,7 @@ TEMPERATURE: 303 COMPOSITION: POPC: NAME: POPC - MAPPING: mappingPOPCcharmmPolarizable2023.yaml + MAPPING: mappingPOPCcharmmPolarizable.yaml COUNT: - 36 - 36 diff --git a/Simulations/861/c33/861c3389e16a8b84c2c581eea947b392d6a9da6a/861c3389e16a8b84c2c581eea947b392d6a9da6a/FormFactor.json b/Simulations/861/c33/861c3389e16a8b84c2c581eea947b392d6a9da6a/861c3389e16a8b84c2c581eea947b392d6a9da6a/FormFactor.json index dfa8cc413..1519c7fb1 100644 --- 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a/Simulations/861/c33/861c3389e16a8b84c2c581eea947b392d6a9da6a/861c3389e16a8b84c2c581eea947b392d6a9da6a/README.yaml b/Simulations/861/c33/861c3389e16a8b84c2c581eea947b392d6a9da6a/861c3389e16a8b84c2c581eea947b392d6a9da6a/README.yaml index 568a4035a..9a73a92a3 100644 --- a/Simulations/861/c33/861c3389e16a8b84c2c581eea947b392d6a9da6a/861c3389e16a8b84c2c581eea947b392d6a9da6a/README.yaml +++ b/Simulations/861/c33/861c3389e16a8b84c2c581eea947b392d6a9da6a/861c3389e16a8b84c2c581eea947b392d6a9da6a/README.yaml @@ -4,6 +4,8 @@ TRJ: - - wrapped_full.xtc PDB: - - step2_charmm2omm.pdb +PSF: +- - step2_charmm2omm.psf PREEQTIME: 100 TIMELEFTOUT: 100 TEMPERATURE: 303 @@ -26,7 +28,6 @@ COMPOSITION: NAME: CLA MAPPING: mappingCLAcharmmPolarizable.yaml COUNT: 104 -DIR_WRK: /media/osollila/Data1/tmp/DATABANK/ PUBLICATION: null AUTHORS_CONTACT: Kav, Batuhan SYSTEM: 128POPC_6400SOL_52CaCl2_303K @@ -34,9 +35,6 @@ SOFTWARE_VERSION: 7.4.1 FF: Charmm-Drude polarizable; system has been equilibriated using Charmm36 FF_SOURCE: null FF_DATE: null -CHK: null -TOP: null -CRD: null TRAJECTORY_SIZE: 13260049256 TRJLENGTH: 516080.0 NUMBER_OF_ATOMS: 57144 diff --git a/Simulations/861/c33/861c3389e16a8b84c2c581eea947b392d6a9da6a/861c3389e16a8b84c2c581eea947b392d6a9da6a/TotalDensity.json b/Simulations/861/c33/861c3389e16a8b84c2c581eea947b392d6a9da6a/861c3389e16a8b84c2c581eea947b392d6a9da6a/TotalDensity.json index 132b7e984..6919944a7 100644 --- a/Simulations/861/c33/861c3389e16a8b84c2c581eea947b392d6a9da6a/861c3389e16a8b84c2c581eea947b392d6a9da6a/TotalDensity.json +++ b/Simulations/861/c33/861c3389e16a8b84c2c581eea947b392d6a9da6a/861c3389e16a8b84c2c581eea947b392d6a9da6a/TotalDensity.json @@ -1 +1,285 @@ -[[-3.972128425598145, 332.08188182105016], [-3.9287171859741212, 332.38177290532326], [-3.885305946350098, 332.0622496505135], [-3.8418947067260745, 332.33172938269144], [-3.798483467102051, 332.14634316191285], [-3.7550722274780277, 332.4274454874378], [-3.711660987854004, 332.39797016895545], 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-4,6 +4,8 @@ TRJ: - - wrapped_full_fixed_dt.xtc PDB: - - step2_charmm2omm.pdb +PSF: +- - step2_charmm2omm.psf PREEQTIME: 100 TIMELEFTOUT: 100 TEMPERATURE: 303 @@ -26,7 +28,6 @@ COMPOSITION: NAME: CLA MAPPING: mappingCLAcharmmPolarizable.yaml COUNT: 82 -DIR_WRK: /media/osollila/Data1/tmp/DATABANK/ PUBLICATION: null AUTHORS_CONTACT: Kav, Batuhan SYSTEM: 128POPC_6400SOL_41CaCl2_303K @@ -34,9 +35,6 @@ SOFTWARE_VERSION: null FF: Charmm-Drude polarizable; system has been equilibriated using Charmm36 FF_SOURCE: null FF_DATE: null -CHK: null -TOP: null -CRD: null TRAJECTORY_SIZE: 18237291768 TRJLENGTH: 513320.0 NUMBER_OF_ATOMS: 57078 diff --git a/Simulations/e2d/cc5/e2dcc539d664d8edde594ce7b994eba35c3e202c/e2dcc539d664d8edde594ce7b994eba35c3e202c/TotalDensity.json b/Simulations/e2d/cc5/e2dcc539d664d8edde594ce7b994eba35c3e202c/e2dcc539d664d8edde594ce7b994eba35c3e202c/TotalDensity.json index d56550ed8..0222ae37a 100644 --- 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ba90d6308..d54ee5e20 100644 --- a/Simulations/e61/525/e61525dce3f7538ed14d8371ae22cad3e41c3d89/e61525dce3f7538ed14d8371ae22cad3e41c3d89/README.yaml +++ b/Simulations/e61/525/e61525dce3f7538ed14d8371ae22cad3e41c3d89/e61525dce3f7538ed14d8371ae22cad3e41c3d89/README.yaml @@ -12,7 +12,7 @@ TEMPERATURE: 303 COMPOSITION: POPC: NAME: POPC - MAPPING: mappingPOPCcharmmPolarizable2023.yaml + MAPPING: mappingPOPCcharmmPolarizable.yaml COUNT: - 64 - 64 diff --git a/Simulations/fb8/2e4/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/README.yaml b/Simulations/fb8/2e4/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/README.yaml index e89afb093..fc72fd20f 100644 --- a/Simulations/fb8/2e4/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/README.yaml +++ b/Simulations/fb8/2e4/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/fb82e4f256fd9c13a9a29a32fbd1f9a8d2191ef6/README.yaml @@ -10,7 +10,7 @@ TEMPERATURE: 303 COMPOSITION: POPC: NAME: POPC - MAPPING: mappingPOPCcharmmPolarizable2023.yaml + MAPPING: mappingPOPCcharmmPolarizable.yaml COUNT: - 36 - 36