* * Topology File for TraPPE (Martin and Siepmann) United Atom Force Field * * Parameters From: * * "Transferable potentials for phase equilibria. 1. United-atom description of n-alkanes." * Martin, Marcus G., and J. Ilja Siepmann. * The Journal of Physical Chemistry B 102.14 (1998): 2569-2577. * DOI: 10.1021/jp972543+ * * * "Novel configurational-bias Monte Carlo method for branched molecules. * Transferable potentials for phase equilibria. 2. United-atom description of branched alkanes." * Martin, Marcus G., and J. Ilja Siepmann. * The Journal of Physical Chemistry B 103.21 (1999): 4508-4517. * DOI: 10.1021/jp984742e * * * * Isomer Naming: * C4A : n-butane * C4B : 2-methylpropane (1) * C5A : n-pentane * C5B : 2-methylbutane (1) * C5C : 2,2-dimethylpropane (2) * C6A : n-methylhexane * C6B : 2-methylpentane (1) * C6C : 3-methylpentane (2) * C6D : 2,2-dimethylbutane (3) * C6E : 2,3-dimethylbutane (4) * C7A : n-heptane * C7B : 2-methylhexane (1) * C7C : 3-methylhexane (2) * C7D : 3-ethylpentane (3) * C7E : 2,2-dimethylpentane (4) * C7F : 2,3-dimethylpentane (5) * C7G : 2,4-dimethylpentane (6) * C7H : 3,3-dimethylpentane (7) * C7I : 2,2,3-trimethylbutane (8) * C8A : n-octane * C8B : 2-methylheptane (1) * C8C : 3-methylheptane (2) * C8D : 4-methylheptane (3) * C8E : 3-ethylhexane (4) * C8F : 2,2-dimethylhexane (5) * C8G : 2,3-dimethylhexane (6) * C8H : 2,4-dimethylhexane (7) * C8I : 2,5-dimethylhexane (8) * C8J : 3,3-dimethylhexane (9) * C8K : 3,4-dimethylhexane (10) * C8L : 2-methyl-3-ethylpentane (11) * C8M : 3-methyl-3-ethylpentane (12) * C8N : 2,2,3-trimethylpentane (13) * C8O : 2,2,4-trimethylpentane (14) * C8P : 2,3,3-trimethylpentane (15) * C8Q : 2,3,4-trimethylpentane (16) * C8R : 2,2,3,3-tetramethylbutane (17) * ! ! ! MASS 1 CH4 16.043 C ! MASS 2 CH3 15.035 C ! MASS 3 CH2 14.027 C ! MASS 4 CH1 13.019 C ! MASS 5 CT 12.011 C ! DEFA FIRS none LAST none AUTOGENERATE ANGLES DIHEDRALS RESI C1A 0.00 ! methane GROUP ATOM C1 CH4 0.00 ! C1 PATCHING FIRS NONE LAST NONE RESI C2A 0.00 ! ethane GROUP ATOM C1 CH3 0.00 ! C1-C2 ATOM C2 CH3 0.00 ! BOND C1 C2 PATCHING FIRS NONE LAST NONE RESI C3A 0.00 ! propane GROUP ATOM C1 CH3 0.00 ! C1 C3 ATOM C2 CH2 0.00 ! \ / ATOM C3 CH3 0.00 ! C2 BOND C1 C2 C2 C3 PATCHING FIRS NONE LAST NONE RESI C4A 0.00 ! n-butane GROUP ATOM C1 CH3 0.00 ! C1 C3 ATOM C2 CH2 0.00 ! \ / \ ATOM C3 CH2 0.00 ! C2 C4 ATOM C3 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 PATCHING FIRS NONE LAST NONE RESI C4B 0.00 ! 2-methylpropane (isobutane) GROUP ATOM C1 CH1 0.00 ! C2 C3 ATOM C2 CH3 0.00 ! \ / ATOM C3 CH3 0.00 ! C1-C4 ATOM C4 CH3 0.00 ! BOND C1 C2 C1 C3 C1 C4 PATCHING FIRS NONE LAST NONE RESI C5A 0.00 ! n-pentane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH2 0.00 ! C1 C3 C5 ATOM C3 CH2 0.00 ! \ / \ / ATOM C4 CH2 0.00 ! C2 C4 ATOM C5 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 PATCHING FIRS NONE LAST NONE RESI C5B 0.00 ! 2-methylbutane GROUP ATOM C1 CH3 0.00 ! C5 ATOM C2 CH1 0.00 ! \ ATOM C3 CH2 0.00 ! C2 C4 ATOM C4 CH3 0.00 ! / \ / ATOM C5 CH3 0.00 ! C1 C3 BOND C1 C2 C2 C3 C3 C4 BOND C2 C5 PATCHING FIRS NONE LAST NONE RESI C5C 0.00 ! 2,2-dimethylpropane (neopentane) GROUP ATOM C1 CT 0.00 ! C2 C5 ATOM C2 CH3 0.00 ! \ / ATOM C3 CH3 0.00 ! C1 ATOM C4 CH3 0.00 ! / \ ATOM C5 CH3 0.00 ! C3 C4 BOND C1 C2 C1 C3 C1 C4 BOND C1 C5 PATCHING FIRS NONE LAST NONE RESI C6A 0.00 ! n-hexane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH2 0.00 ! C1 C3 C5 ATOM C3 CH2 0.00 ! \ / \ / \ ATOM C4 CH2 0.00 ! C2 C4 C6 ATOM C5 CH2 0.00 ! ATOM C6 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C5 C6 PATCHING FIRS NONE LAST NONE RESI C6B 0.00 ! 2-methylpentane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH1 0.00 ! C6 ATOM C3 CH2 0.00 ! \ ATOM C4 CH2 0.00 ! C2 C4 ATOM C5 CH3 0.00 ! / \ / \ ATOM C6 CH3 0.00 ! C1 C3 C5 BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C2 C6 PATCHING FIRS NONE LAST NONE RESI C6C 0.00 ! 3-methylpentane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH2 0.00 ! C2 C4 ATOM C3 CH1 0.00 ! / \ / \ ATOM C4 CH2 0.00 ! C1 C3 C5 ATOM C5 CH3 0.00 ! \ ATOM C6 CH3 0.00 ! C6 BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C3 C6 PATCHING FIRS NONE LAST NONE RESI C6D 0.00 ! 2,2-dimethylbutane GROUP ATOM C1 CH3 0.00 ! C5 C6 ATOM C2 CT 0.00 ! \ / ATOM C3 CH2 0.00 ! C2 C4 ATOM C4 CH3 0.00 ! / \ / ATOM C5 CH3 0.00 ! C1 C3 ATOM C6 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C2 C5 C2 C6 PATCHIN FIRS NONE LAST NONE RESI C6E 0.00 ! 2,3-dimethylbutane GROUP ATOM C1 CH3 0.00 ! C1 C6 ATOM C2 CH1 0.00 ! \ / ATOM C3 CH1 0.00 ! C2-C3 ATOM C4 CH3 0.00 ! / \ ATOM C5 CH3 0.00 ! C5 C4 ATOM C6 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C3 C5 C3 C6 PATCHING FIRS NONE LAST NONE RESI C7A 0.00 ! n-heptane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH2 0.00 ! ATOM C3 CH2 0.00 ! C1 C3 C5 C7 ATOM C4 CH2 0.00 ! \ / \ / \ / ATOM C5 CH2 0.00 ! C2 C4 C6 ATOM C6 CH2 0.00 ! ATOM C7 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C5 C6 C6 C7 PATCHING FIRS NONE LAST NONE RESI C7B 0.00 ! 2-methylhexane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH1 0.00 ! C7 ATOM C3 CH2 0.00 ! \ ATOM C4 CH2 0.00 ! C2 C4 C6 ATOM C5 CH2 0.00 ! / \ / \ / ATOM C6 CH3 0.00 ! C1 C3 C5 ATOM C7 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C5 C6 C2 C7 PATCHING FIRS NONE LAST NONE RESI C7C 0.00 ! 3-methylhexane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH1 0.00 ! C7 ATOM C3 CH2 0.00 ! \ ATOM C4 CH2 0.00 ! C1 C3 C5 ATOM C5 CH2 0.00 ! \ / \ / \ ATOM C6 CH3 0.00 ! C2 C4 C6 ATOM C7 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C5 C6 C3 C7 PATCHING FIRS NONE LAST NONE RESI C7D 0.00 ! 3-ethylpentane GROUP ATOM C1 CH3 0.00 ! C7 ATOM C2 CH2 0.00 ! / ATOM C3 CH1 0.00 ! C6 ATOM C4 CH2 0.00 ! \ ATOM C5 CH3 0.00 ! C1 C3 C5 ATOM C6 CH2 0.00 ! \ / \ / ATOM C7 CH3 0.00 ! C2 C4 BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C3 C6 C6 C7 PATCHING FIRS NONE LAST NONE RESI C7E 0.00 ! 2,2-dimethylpentane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CT 0.00 ! C1 C3 C5 ATOM C3 CH2 0.00 ! \ / \ / ATOM C4 CH2 0.00 ! C2 C4 ATOM C5 CH3 0.00 ! / \ ATOM C6 CH3 0.00 ! C6 C7 ATOM C7 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C2 C6 C2 C7 PATCHING FIRS NONE LAST NONE RESI C7F 0.00 ! 2,3-dimethylpentane GROUP ATOM C1 CH3 0.00 ! C7 ATOM C2 CH1 0.00 ! \ ATOM C3 CH1 0.00 ! C1 C3 C5 ATOM C4 CH2 0.00 ! \ / \ / ATOM C5 CH3 0.00 ! C2 C4 ATOM C6 CH3 0.00 ! / ATOM C7 CH3 0.00 ! C6 BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C2 C6 C3 C7 PATCHING FIRS NONE LAST NONE RESI C7G 0.00 ! 2,4-dimethylpentane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH1 0.00 ! C1 C3 C5 ATOM C3 CH2 0.00 ! \ / \ / ATOM C4 CH1 0.00 ! C2 C4 ATOM C5 CH3 0.00 ! / \ ATOM C6 CH3 0.00 ! C6 C7 ATOM C7 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C2 C6 C4 C7 PATCHING FIRS NONE LAST NONE RESI C7H 0.00 ! 3,3-dimethylpentane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH2 0.00 ! C2 C4 ATOM C3 CT 0.00 ! / \ / \ ATOM C4 CH2 0.00 ! C1 C3 C5 ATOM C5 CH3 0.00 ! / \ ATOM C6 CH3 0.00 ! C6 C7 ATOM C7 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C3 C6 C3 C7 PATCHING FIRS NONE LAST NONE RESI C7I 0.00 ! 2,2,3-trimethylbutane GROUP ATOM C1 CH3 0.00 ! C5 C6 ATOM C2 CT 0.00 ! \ / ATOM C3 CH1 0.00 ! C2 C4 ATOM C4 CH3 0.00 ! / \ / ATOM C5 CH3 0.00 ! C1 C3 ATOM C6 CH3 0.00 ! \ ATOM C7 CH3 0.00 ! C7 BOND C1 C2 C2 C3 C3 C4 BOND C2 C5 C2 C6 C3 C7 PATCHING FIRS NONE LAST NONE RESI C8A 0.00 ! n-octane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH2 0.00 ! ATOM C3 CH2 0.00 ! ATOM C4 CH2 0.00 ! C1 C3 C5 C7 ATOM C5 CH2 0.00 ! \ / \ / \ / \ ATOM C6 CH2 0.00 ! C2 C4 C6 C8 ATOM C7 CH2 0.00 ! ATOM C8 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C5 C6 C6 C7 BOND C7 C8 PATCHING FIRS NONE LAST NONE RESI C8B 0.00 ! 2-methylheptane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH1 0.00 ! ATOM C3 CH2 0.00 ! C1 C3 C5 C7 ATOM C4 CH2 0.00 ! \ / \ / \ / ATOM C5 CH2 0.00 ! C2 C4 C6 ATOM C6 CH2 0.00 ! / ATOM C7 CH3 0.00 ! C8 ATOM C8 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C5 C6 C6 C7 BOND C2 C8 PATCHING FIRS NONE LAST NONE RESI C8C 0.00 ! 3-methylheptane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH2 0.00 ! C8 ATOM C3 CH1 0.00 ! \ ATOM C4 CH2 0.00 ! C1 C3 C5 C7 ATOM C5 CH2 0.00 ! \ / \ / \ / ATOM C6 CH2 0.00 ! C2 C4 C6 ATOM C7 CH3 0.00 ! ATOM C8 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C5 C6 C6 C7 BOND C3 C8 PATCHING FIRS NONE LAST NONE RESI C8D 0.00 ! 4-methylheptane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH2 0.00 ! ATOM C3 CH2 0.00 ! C1 C3 C5 C7 ATOM C4 CH1 0.00 ! \ / \ / \ / ATOM C5 CH2 0.00 ! C2 C4 C6 ATOM C6 CH2 0.00 ! \ ATOM C7 CH3 0.00 ! C8 ATOM C8 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C5 C6 C6 C7 BOND C4 C8 PATCHING FIRS NONE LAST NONE RESI C8E 0.00 ! 3-ethylhexane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH2 0.00 ! C8 ATOM C3 CH1 0.00 ! \ ATOM C4 CH2 0.00 ! C7 ATOM C5 CH2 0.00 ! / ATOM C6 CH3 0.00 ! C1 C3 C5 ATOM C7 CH2 0.00 ! \ / \ / \ ATOM C8 CH3 0.00 ! C2 C4 C6 BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C5 C6 C3 C7 BOND C7 C8 PATCHING FIRS NONE LAST NONE RESI C8F 0.00 ! 2,2-dimethylhexane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CT 0.00 ! C1 C3 C5 ATOM C3 CH2 0.00 ! \ / \ / \ ATOM C4 CH2 0.00 ! C2 C4 C6 ATOM C5 CH2 0.00 ! / \ ATOM C6 CH3 0.00 ! C7 C8 ATOM C7 CH3 0.00 ! ATOM C8 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C5 C6 C2 C7 BOND C2 C8 PATCHING FIRS NONE LAST NONE RESI C8G 0.00 ! 2,3-dimethylpentane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH1 0.00 ! C8 ATOM C3 CH1 0.00 ! \ ATOM C4 CH2 0.00 ! C1 C3 C5 ATOM C5 CH2 0.00 ! \ / \ / \ ATOM C6 CH3 0.00 ! C2 C4 C6 ATOM C7 CH3 0.00 ! / ATOM C8 CH3 0.00 ! C7 BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C5 C6 C2 C7 BOND C3 C8 PATCHING FIRS NONE LAST NONE RESI C8H 0.00 ! 2,4-dimethylhexane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH1 0.00 ! C1 C3 C5 ATOM C3 CH2 0.00 ! \ / \ / \ ATOM C4 CH1 0.00 ! C2 C4 C6 ATOM C5 CH2 0.00 ! / \ ATOM C6 CH3 0.00 ! C7 C8 ATOM C7 CH3 0.00 ! ATOM C8 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C5 C6 C2 C7 BOND C4 C8 PATCHING FIRS NONE LAST NONE RESI C8I 0.00 ! 2,5-dimethylhexane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH1 0.00 ! C8 ATOM C3 CH2 0.00 ! / ATOM C4 CH2 0.00 ! C1 C3 C5 ATOM C5 CH1 0.00 ! \ / \ / \ ATOM C6 CH3 0.00 ! C2 C4 C6 ATOM C7 CH3 0.00 ! / ATOM C8 CH3 0.00 ! C7 BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C5 C6 C2 C7 BOND C5 C8 PATCHING FIRS NONE LAST NONE RESI C8J 0.00 ! 3,3-dimethylhexane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH2 0.00 ! C7 C8 ATOM C3 CT 0.00 ! \ / ATOM C4 CH2 0.00 ! C1 C3 C5 ATOM C5 CH2 0.00 ! \ / \ / \ ATOM C6 CH3 0.00 ! C2 C4 C6 ATOM C7 CH3 0.00 ! ATOM C8 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C5 C6 C3 C7 BOND C3 C8 PATCHING FIRS NONE LAST NONE RESI C8K 0.00 ! 3,4-dimethylhexane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH2 0.00 ! C7 ATOM C3 CH1 0.00 ! \ ATOM C4 CH1 0.00 ! C1 C3 C5 ATOM C5 CH2 0.00 ! \ / \ / \ ATOM C6 CH3 0.00 ! C2 C4 C6 ATOM C7 CH3 0.00 ! \ ATOM C8 CH3 0.00 ! C8 BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C5 C6 C3 C7 BOND C4 C8 PATCHING FIRS NONE LAST NONE RESI C8L 0.00 ! 2-methyl-3-ethylpentane GROUP ATOM C1 CH3 0.00 ! C8 ATOM C2 CH1 0.00 ! / ATOM C3 CH1 0.00 ! C7 ATOM C4 CH2 0.00 ! \ ATOM C5 CH3 0.00 ! C1 C3 C5 ATOM C6 CH3 0.00 ! \ / \ / ATOM C7 CH2 0.00 ! C6--C2 C4 ATOM C8 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C2 C6 C3 C7 BOND C7 C8 PATCHING FIRS NONE LAST NONE RESI C8M 0.00 ! 3-methyl-3-ethylpentane GROUP ATOM C1 CH3 0.00 ! C8 ATOM C2 CH2 0.00 ! \ ATOM C3 CT 0.00 ! C6 C7 ATOM C4 CH2 0.00 ! \ / ATOM C5 CH3 0.00 ! C1 C3 C5 ATOM C6 CH3 0.00 ! \ / \ / ATOM C7 CH2 0.00 ! C2 C4 ATOM C8 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C3 C6 C3 C7 BOND C7 C8 PATCHING FIRS NONE LAST NONE RESI C8N 0.00 ! 2,2,3-trimethylpentane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CT 0.00 ! C6 C7 ATOM C3 CH1 0.00 ! \ / ATOM C4 CH2 0.00 ! C2 C4 ATOM C5 CH3 0.00 ! / \ / \ ATOM C6 CH3 0.00 ! C1 C3 C5 ATOM C7 CH3 0.00 ! / ATOM C8 CH3 0.00 ! C8 BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C2 C6 C2 C7 BOND C3 C8 PATCHING FIRS NONE LAST NONE RESI C8O 0.00 ! 2,2,4-trimethylpentane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CT 0.00 ! C6 C7 C8 ATOM C3 CH2 0.00 ! \ / / ATOM C4 CH1 0.00 ! C2 C4 ATOM C5 CH3 0.00 ! / \ / \ ATOM C6 CH3 0.00 ! C1 C3 C5 ATOM C7 CH3 0.00 ! ATOM C8 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C2 C6 C2 C7 BOND C4 C8 PATCHING FIRS NONE LAST NONE RESI C8P 0.00 ! 2,3,3-trimethylpentane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH1 0.00 ! C6 ATOM C3 CT 0.00 ! \ ATOM C4 CH2 0.00 ! C2 C4 ATOM C5 CH3 0.00 ! / \ / \ ATOM C6 CH3 0.00 ! C1 C3 C5 ATOM C7 CH3 0.00 ! / \ ATOM C8 CH3 0.00 ! C7 C8 BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C2 C6 C3 C7 BOND C3 C8 PATCHING FIRS NONE LAST NONE RESI C8Q 0.00 ! 2,3,4-trimethylpentane GROUP ATOM C1 CH3 0.00 ! ATOM C2 CH1 0.00 ! C6 C8 ATOM C3 CH1 0.00 ! \ / ATOM C4 CH1 0.00 ! C2 C4 ATOM C5 CH3 0.00 ! / \ / \ ATOM C6 CH3 0.00 ! C1 C3 C5 ATOM C7 CH3 0.00 ! / ATOM C8 CH3 0.00 ! C7 BOND C1 C2 C2 C3 C3 C4 BOND C4 C5 C2 C6 C3 C7 BOND C4 C8 PATCHING FIRS NONE LAST NONE RESI C8R 0.00 ! 2,2,3,3-tetramethylbutane GROUP ATOM C1 CH3 0.00 ! C5 C7 ATOM C2 CT 0.00 ! \ / ATOM C3 CT 0.00 ! C1-C2-C3-C4 ATOM C4 CH3 0.00 ! / \ ATOM C5 CH3 0.00 ! C6 C8 ATOM C6 CH3 0.00 ! ATOM C7 CH3 0.00 ! ATOM C8 CH3 0.00 ! BOND C1 C2 C2 C3 C3 C4 BOND C2 C5 C2 C6 C3 C7 BOND C3 C8 PATCHING FIRS NONE LAST NONE END