|
OpenMM
|
Classes | |
| class | Element |
| An Element represents a chemical element. More... | |
Functions | |
| def | get_by_symbol |
Variables | |
| string | __author__ "Christopher M. Bruns" |
| string | __version__ "1.0" |
| tuple | hydrogen Element( 1, "hydrogen", "H", 1.007947*daltons) |
| tuple | deuterium Element( 1, "deuterium", "D", 2.01355321270*daltons) |
| tuple | helium Element( 2, "helium", "He", 4.003*daltons) |
| tuple | lithium Element( 3, "lithium", "Li", 6.9412*daltons) |
| tuple | beryllium Element( 4, "beryllium", "Be", 9.0121823*daltons) |
| tuple | boron Element( 5, "boron", "B", 10.8117*daltons) |
| tuple | carbon Element( 6, "carbon", "C", 12.01078*daltons) |
| tuple | nitrogen Element( 7, "nitrogen", "N", 14.00672*daltons) |
| tuple | oxygen Element( 8, "oxygen", "O", 15.99943*daltons) |
| tuple | fluorine Element( 9, "fluorine", "F", 18.99840325*daltons) |
| tuple | neon Element( 10, "neon", "Ne", 20.17976*daltons) |
| tuple | sodium Element( 11, "sodium", "Na", 22.989769282*daltons) |
| tuple | magnesium Element( 12, "magnesium", "Mg", 24.30506*daltons) |
| tuple | aluminum Element( 13, "aluminum", "Al", 26.98153868*daltons) |
| tuple | silicon Element( 14, "silicon", "Si", 28.08553*daltons) |
| tuple | phosphorus Element( 15, "phosphorus", "P", 30.9737622*daltons) |
| tuple | sulfur Element( 16, "sulfur", "S", 32.0655*daltons) |
| tuple | chlorine Element( 17, "chlorine", "Cl", 35.4532*daltons) |
| tuple | argon Element( 18, "argon", "Ar", 39.9481*daltons) |
| tuple | potassium Element( 19, "potassium", "K", 39.09831*daltons) |
| tuple | calcium Element( 20, "calcium", "Ca", 40.0784*daltons) |
| tuple | scandium Element( 21, "scandium", "Sc", 44.9559126*daltons) |
| tuple | titanium Element( 22, "titanium", "Ti", 47.8671*daltons) |
| tuple | vanadium Element( 23, "vanadium", "V", 50.94151*daltons) |
| tuple | chromium Element( 24, "chromium", "Cr", 51.99616*daltons) |
| tuple | manganese Element( 25, "manganese", "Mn", 54.9380455*daltons) |
| tuple | iron Element( 26, "iron", "Fe", 55.8452*daltons) |
| tuple | cobalt Element( 27, "cobalt", "Co", 58.9331955*daltons) |
| tuple | nickel Element( 28, "nickel", "Ni", 58.69342*daltons) |
| tuple | copper Element( 29, "copper", "Cu", 63.5463*daltons) |
| tuple | zinc Element( 30, "zinc", "Zn", 65.4094*daltons) |
| tuple | gallium Element( 31, "gallium", "Ga", 69.7231*daltons) |
| tuple | germanium Element( 32, "germanium", "Ge", 72.641*daltons) |
| tuple | arsenic Element( 33, "arsenic", "As", 74.921602*daltons) |
| tuple | selenium Element( 34, "selenium", "Se", 78.963*daltons) |
| tuple | bromine Element( 35, "bromine", "Br", 79.9041*daltons) |
| tuple | krypton Element( 36, "krypton", "Kr", 83.7982*daltons) |
| tuple | rubidium Element( 37, "rubidium", "Rb", 85.46783*daltons) |
| tuple | strontium Element( 38, "strontium", "Sr", 87.621*daltons) |
| tuple | yttrium Element( 39, "yttrium", "Y", 88.905852*daltons) |
| tuple | zirconium Element( 40, "zirconium", "Zr", 91.2242*daltons) |
| tuple | niobium Element( 41, "niobium", "Nb", 92.906382*daltons) |
| tuple | molybdenum Element( 42, "molybdenum", "Mo", 95.942*daltons) |
| tuple | technetium Element( 43, "technetium", "Tc", 98*daltons) |
| tuple | ruthenium Element( 44, "ruthenium", "Ru", 101.072*daltons) |
| tuple | rhodium Element( 45, "rhodium", "Rh", 102.905502*daltons) |
| tuple | palladium Element( 46, "palladium", "Pd", 106.421*daltons) |
| tuple | silver Element( 47, "silver", "Ag", 107.86822*daltons) |
| tuple | cadmium Element( 48, "cadmium", "Cd", 112.4118*daltons) |
| tuple | indium Element( 49, "indium", "In", 114.8183*daltons) |
| tuple | tin Element( 50, "tin", "Sn", 118.7107*daltons) |
| tuple | antimony Element( 51, "antimony", "Sb", 121.7601*daltons) |
| tuple | tellurium Element( 52, "tellurium", "Te", 127.603*daltons) |
| tuple | iodine Element( 53, "iodine", "I", 126.904473*daltons) |
| tuple | xenon Element( 54, "xenon", "Xe", 131.2936*daltons) |
| tuple | cesium Element( 55, "cesium", "Cs", 132.90545192*daltons) |
| tuple | barium Element( 56, "barium", "Ba", 137.3277*daltons) |
| tuple | lanthanum Element( 57, "lanthanum", "La", 138.905477*daltons) |
| tuple | cerium Element( 58, "cerium", "Ce", 140.1161*daltons) |
| tuple | praseodymium Element( 59, "praseodymium", "Pr", 140.907652*daltons) |
| tuple | neodymium Element( 60, "neodymium", "Nd", 144.2423*daltons) |
| tuple | promethium Element( 61, "promethium", "Pm", 145*daltons) |
| tuple | samarium Element( 62, "samarium", "Sm", 150.362*daltons) |
| tuple | europium Element( 63, "europium", "Eu", 151.9641*daltons) |
| tuple | gadolinium Element( 64, "gadolinium", "Gd", 157.253*daltons) |
| tuple | terbium Element( 65, "terbium", "Tb", 158.925352*daltons) |
| tuple | dysprosium Element( 66, "dysprosium", "Dy", 162.5001*daltons) |
| tuple | holmium Element( 67, "holmium", "Ho", 164.930322*daltons) |
| tuple | erbium Element( 68, "erbium", "Er", 167.2593*daltons) |
| tuple | thulium Element( 69, "thulium", "Tm", 168.934212*daltons) |
| tuple | ytterbium Element( 70, "ytterbium", "Yb", 173.043*daltons) |
| tuple | lutetium Element( 71, "lutetium", "Lu", 174.9671*daltons) |
| tuple | hafnium Element( 72, "hafnium", "Hf", 178.492*daltons) |
| tuple | tantalum Element( 73, "tantalum", "Ta", 180.947882*daltons) |
| tuple | tungsten Element( 74, "tungsten", "W", 183.841*daltons) |
| tuple | rhenium Element( 75, "rhenium", "Re", 186.2071*daltons) |
| tuple | osmium Element( 76, "osmium", "Os", 190.233*daltons) |
| tuple | iridium Element( 77, "iridium", "Ir", 192.2173*daltons) |
| tuple | platinum Element( 78, "platinum", "Pt", 195.0849*daltons) |
| tuple | gold Element( 79, "gold", "Au", 196.9665694*daltons) |
| tuple | mercury Element( 80, "mercury", "Hg", 200.592*daltons) |
| tuple | thallium Element( 81, "thallium", "Tl", 204.38332*daltons) |
| tuple | lead Element( 82, "lead", "Pb", 207.21*daltons) |
| tuple | bismuth Element( 83, "bismuth", "Bi", 208.980401*daltons) |
| tuple | polonium Element( 84, "polonium", "Po", 209*daltons) |
| tuple | astatine Element( 85, "astatine", "At", 210*daltons) |
| tuple | radon Element( 86, "radon", "Rn", 222.018*daltons) |
| tuple | francium Element( 87, "francium", "Fr", 223*daltons) |
| tuple | radium Element( 88, "radium", "Ra", 226*daltons) |
| tuple | actinium Element( 89, "actinium", "Ac", 227*daltons) |
| tuple | thorium Element( 90, "thorium", "Th", 232.038062*daltons) |
| tuple | protactinium Element( 91, "protactinium", "Pa", 231.035882*daltons) |
| tuple | uranium Element( 92, "uranium", "U", 238.028913*daltons) |
| tuple | neptunium Element( 93, "neptunium", "Np", 237*daltons) |
| tuple | plutonium Element( 94, "plutonium", "Pu", 244*daltons) |
| tuple | americium Element( 95, "americium", "Am", 243*daltons) |
| tuple | curium Element( 96, "curium", "Cm", 247*daltons) |
| tuple | berkelium Element( 97, "berkelium", "Bk", 247*daltons) |
| tuple | californium Element( 98, "californium", "Cf", 251*daltons) |
| tuple | einsteinium Element( 99, "einsteinium", "Es", 252*daltons) |
| tuple | fermium Element(100, "fermium", "Fm", 257*daltons) |
| tuple | mendelevium Element(101, "mendelevium", "Md", 258*daltons) |
| tuple | nobelium Element(102, "nobelium", "No", 259*daltons) |
| tuple | lawrencium Element(103, "lawrencium", "Lr", 262*daltons) |
| tuple | rutherfordium Element(104, "rutherfordium", "Rf", 261*daltons) |
| tuple | dubnium Element(105, "dubnium", "Db", 262*daltons) |
| tuple | seaborgium Element(106, "seaborgium", "Sg", 266*daltons) |
| tuple | bohrium Element(107, "bohrium", "Bh", 264*daltons) |
| tuple | hassium Element(108, "hassium", "Hs", 269*daltons) |
| tuple | meitnerium Element(109, "meitnerium", "Mt", 268*daltons) |
| tuple | darmstadtium Element(110, "darmstadtium", "Ds", 281*daltons) |
| tuple | roentgenium Element(111, "roentgenium", "Rg", 272*daltons) |
| tuple | ununbium Element(112, "ununbium", "Uub", 285*daltons) |
| tuple | ununtrium Element(113, "ununtrium", "Uut", 284*daltons) |
| tuple | ununquadium Element(114, "ununquadium", "Uuq", 289*daltons) |
| tuple | ununpentium Element(115, "ununpentium", "Uup", 288*daltons) |
| tuple | ununhexium Element(116, "ununhexium", "Uuh", 292*daltons) |
| def simtk.openmm.app.element.get_by_symbol | ( | symbol | ) |
| string __author__ "Christopher M. Bruns" |
| string __version__ "1.0" |
| tuple actinium Element( 89, "actinium", "Ac", 227*daltons) |
| tuple aluminum Element( 13, "aluminum", "Al", 26.98153868*daltons) |
| tuple americium Element( 95, "americium", "Am", 243*daltons) |
| tuple antimony Element( 51, "antimony", "Sb", 121.7601*daltons) |
| tuple argon Element( 18, "argon", "Ar", 39.9481*daltons) |
| tuple arsenic Element( 33, "arsenic", "As", 74.921602*daltons) |
| tuple astatine Element( 85, "astatine", "At", 210*daltons) |
| tuple barium Element( 56, "barium", "Ba", 137.3277*daltons) |
| tuple berkelium Element( 97, "berkelium", "Bk", 247*daltons) |
| tuple beryllium Element( 4, "beryllium", "Be", 9.0121823*daltons) |
| tuple bismuth Element( 83, "bismuth", "Bi", 208.980401*daltons) |
| tuple bohrium Element(107, "bohrium", "Bh", 264*daltons) |
| tuple boron Element( 5, "boron", "B", 10.8117*daltons) |
| tuple bromine Element( 35, "bromine", "Br", 79.9041*daltons) |
| tuple cadmium Element( 48, "cadmium", "Cd", 112.4118*daltons) |
| tuple calcium Element( 20, "calcium", "Ca", 40.0784*daltons) |
| tuple californium Element( 98, "californium", "Cf", 251*daltons) |
| tuple carbon Element( 6, "carbon", "C", 12.01078*daltons) |
| tuple cerium Element( 58, "cerium", "Ce", 140.1161*daltons) |
| tuple cesium Element( 55, "cesium", "Cs", 132.90545192*daltons) |
| tuple chlorine Element( 17, "chlorine", "Cl", 35.4532*daltons) |
| tuple chromium Element( 24, "chromium", "Cr", 51.99616*daltons) |
| tuple cobalt Element( 27, "cobalt", "Co", 58.9331955*daltons) |
| tuple copper Element( 29, "copper", "Cu", 63.5463*daltons) |
| tuple curium Element( 96, "curium", "Cm", 247*daltons) |
| tuple darmstadtium Element(110, "darmstadtium", "Ds", 281*daltons) |
| tuple deuterium Element( 1, "deuterium", "D", 2.01355321270*daltons) |
| tuple dubnium Element(105, "dubnium", "Db", 262*daltons) |
| tuple dysprosium Element( 66, "dysprosium", "Dy", 162.5001*daltons) |
| tuple einsteinium Element( 99, "einsteinium", "Es", 252*daltons) |
| tuple erbium Element( 68, "erbium", "Er", 167.2593*daltons) |
| tuple europium Element( 63, "europium", "Eu", 151.9641*daltons) |
| tuple fermium Element(100, "fermium", "Fm", 257*daltons) |
| tuple fluorine Element( 9, "fluorine", "F", 18.99840325*daltons) |
| tuple francium Element( 87, "francium", "Fr", 223*daltons) |
| tuple gadolinium Element( 64, "gadolinium", "Gd", 157.253*daltons) |
| tuple gallium Element( 31, "gallium", "Ga", 69.7231*daltons) |
| tuple germanium Element( 32, "germanium", "Ge", 72.641*daltons) |
| tuple gold Element( 79, "gold", "Au", 196.9665694*daltons) |
| tuple hafnium Element( 72, "hafnium", "Hf", 178.492*daltons) |
| tuple hassium Element(108, "hassium", "Hs", 269*daltons) |
| tuple helium Element( 2, "helium", "He", 4.003*daltons) |
| tuple holmium Element( 67, "holmium", "Ho", 164.930322*daltons) |
| tuple hydrogen Element( 1, "hydrogen", "H", 1.007947*daltons) |
| tuple indium Element( 49, "indium", "In", 114.8183*daltons) |
| tuple iodine Element( 53, "iodine", "I", 126.904473*daltons) |
| tuple iridium Element( 77, "iridium", "Ir", 192.2173*daltons) |
| tuple iron Element( 26, "iron", "Fe", 55.8452*daltons) |
| tuple krypton Element( 36, "krypton", "Kr", 83.7982*daltons) |
| tuple lanthanum Element( 57, "lanthanum", "La", 138.905477*daltons) |
| tuple lawrencium Element(103, "lawrencium", "Lr", 262*daltons) |
| tuple lead Element( 82, "lead", "Pb", 207.21*daltons) |
| tuple lithium Element( 3, "lithium", "Li", 6.9412*daltons) |
| tuple lutetium Element( 71, "lutetium", "Lu", 174.9671*daltons) |
| tuple magnesium Element( 12, "magnesium", "Mg", 24.30506*daltons) |
| tuple manganese Element( 25, "manganese", "Mn", 54.9380455*daltons) |
| tuple meitnerium Element(109, "meitnerium", "Mt", 268*daltons) |
| tuple mendelevium Element(101, "mendelevium", "Md", 258*daltons) |
| tuple mercury Element( 80, "mercury", "Hg", 200.592*daltons) |
| tuple molybdenum Element( 42, "molybdenum", "Mo", 95.942*daltons) |
| tuple neodymium Element( 60, "neodymium", "Nd", 144.2423*daltons) |
| tuple neon Element( 10, "neon", "Ne", 20.17976*daltons) |
| tuple neptunium Element( 93, "neptunium", "Np", 237*daltons) |
| tuple nickel Element( 28, "nickel", "Ni", 58.69342*daltons) |
| tuple niobium Element( 41, "niobium", "Nb", 92.906382*daltons) |
| tuple nitrogen Element( 7, "nitrogen", "N", 14.00672*daltons) |
| tuple nobelium Element(102, "nobelium", "No", 259*daltons) |
| tuple osmium Element( 76, "osmium", "Os", 190.233*daltons) |
| tuple oxygen Element( 8, "oxygen", "O", 15.99943*daltons) |
| tuple palladium Element( 46, "palladium", "Pd", 106.421*daltons) |
| tuple phosphorus Element( 15, "phosphorus", "P", 30.9737622*daltons) |
| tuple platinum Element( 78, "platinum", "Pt", 195.0849*daltons) |
| tuple plutonium Element( 94, "plutonium", "Pu", 244*daltons) |
| tuple polonium Element( 84, "polonium", "Po", 209*daltons) |
| tuple potassium Element( 19, "potassium", "K", 39.09831*daltons) |
| tuple praseodymium Element( 59, "praseodymium", "Pr", 140.907652*daltons) |
| tuple promethium Element( 61, "promethium", "Pm", 145*daltons) |
| tuple protactinium Element( 91, "protactinium", "Pa", 231.035882*daltons) |
| tuple radium Element( 88, "radium", "Ra", 226*daltons) |
| tuple radon Element( 86, "radon", "Rn", 222.018*daltons) |
| tuple rhenium Element( 75, "rhenium", "Re", 186.2071*daltons) |
| tuple rhodium Element( 45, "rhodium", "Rh", 102.905502*daltons) |
| tuple roentgenium Element(111, "roentgenium", "Rg", 272*daltons) |
| tuple rubidium Element( 37, "rubidium", "Rb", 85.46783*daltons) |
| tuple ruthenium Element( 44, "ruthenium", "Ru", 101.072*daltons) |
| tuple rutherfordium Element(104, "rutherfordium", "Rf", 261*daltons) |
| tuple samarium Element( 62, "samarium", "Sm", 150.362*daltons) |
| tuple scandium Element( 21, "scandium", "Sc", 44.9559126*daltons) |
| tuple seaborgium Element(106, "seaborgium", "Sg", 266*daltons) |
| tuple selenium Element( 34, "selenium", "Se", 78.963*daltons) |
| tuple silicon Element( 14, "silicon", "Si", 28.08553*daltons) |
| tuple silver Element( 47, "silver", "Ag", 107.86822*daltons) |
| tuple sodium Element( 11, "sodium", "Na", 22.989769282*daltons) |
| tuple strontium Element( 38, "strontium", "Sr", 87.621*daltons) |
| tuple sulfur Element( 16, "sulfur", "S", 32.0655*daltons) |
| tuple tantalum Element( 73, "tantalum", "Ta", 180.947882*daltons) |
| tuple technetium Element( 43, "technetium", "Tc", 98*daltons) |
| tuple tellurium Element( 52, "tellurium", "Te", 127.603*daltons) |
| tuple terbium Element( 65, "terbium", "Tb", 158.925352*daltons) |
| tuple thallium Element( 81, "thallium", "Tl", 204.38332*daltons) |
| tuple thorium Element( 90, "thorium", "Th", 232.038062*daltons) |
| tuple thulium Element( 69, "thulium", "Tm", 168.934212*daltons) |
| tuple tin Element( 50, "tin", "Sn", 118.7107*daltons) |
| tuple titanium Element( 22, "titanium", "Ti", 47.8671*daltons) |
| tuple tungsten Element( 74, "tungsten", "W", 183.841*daltons) |
| tuple ununbium Element(112, "ununbium", "Uub", 285*daltons) |
| tuple ununhexium Element(116, "ununhexium", "Uuh", 292*daltons) |
| tuple ununpentium Element(115, "ununpentium", "Uup", 288*daltons) |
| tuple ununquadium Element(114, "ununquadium", "Uuq", 289*daltons) |
| tuple ununtrium Element(113, "ununtrium", "Uut", 284*daltons) |
| tuple uranium Element( 92, "uranium", "U", 238.028913*daltons) |
| tuple vanadium Element( 23, "vanadium", "V", 50.94151*daltons) |
| tuple xenon Element( 54, "xenon", "Xe", 131.2936*daltons) |
| tuple ytterbium Element( 70, "ytterbium", "Yb", 173.043*daltons) |
| tuple yttrium Element( 39, "yttrium", "Y", 88.905852*daltons) |
| tuple zinc Element( 30, "zinc", "Zn", 65.4094*daltons) |
| tuple zirconium Element( 40, "zirconium", "Zr", 91.2242*daltons) |
1.8.2 
