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yxchen22新蟲 (初入文壇)
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[求助]
raspa output Qst出現(xiàn)nan
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我用raspa測試手冊案例：LTA4A+96Na+CO2進行MC模擬 input文件如下： SimulationType MonteCarlo NumberOfCycles 25000 NumberOfInitializationCycles 10000 PrintEvery 1000 RestartFile no Forcefield GarciaPerez2006 RemoveAtomNumberCodeFromLabel yes ModifyOxgensConnectedToAluminium yes Framework 0 FrameworkName LTA4A UnitCells 1 1 1 ExternalTemperature 300.0 ExternalPressure 100000.0 component 0 MoleculeName sodium MoleculeDefinition TraPPE TranslationProbability 1.0 RandomTranslationProbability 1.0 ExtraFrameworkMolecule yes CreateNumberOfMolecules 96 Component 1 MoleculeName CO2 MoleculeDefinition TraPPE BlockPockets yes BlockPocketsFilename LTA_SI TranslationProbability 1.0 ReinsertionProbability 1.0 SwapProbability 1.0 ExtraFrameworkMolecule no CreateNumberOfMolecules 0 然后算出來的Qst是nan，力場，小分子，和骨架結(jié)構(gòu)都是用的raspa自帶的。并且LTA_SI用這個力場吸附CO2可以算出Qst； Enthalpy of adsorption: ======================= Enthalpy of adsorption component 0 [sodium] ------------------------------------------------------------- Block[ 0] 5163279119389143040.00000 [-] Block[ 1] -nan [-] Block[ 2] -3631306914516404736.00000 [-] Block[ 3] -nan [-] Block[ 4] -812704293754330112.00000 [-] ------------------------------------------------------------------------------ Average -nan +/- nan [K] -nan +/- nan [KJ/MOL] Note: Ug should be subtracted to this value Note: The heat of adsorption Q=-H Enthalpy of adsorption component 1 [CO2] ------------------------------------------------------------- Block[ 0] 2206708.68421 [-] Block[ 1] -nan [-] Block[ 2] -1261447.81955 [-] Block[ 3] -nan [-] Block[ 4] -315586.95489 [-] ------------------------------------------------------------------------------ Average -nan +/- nan [K] -nan +/- nan [KJ/MOL] Note: Ug should be subtracted to this value Note: The heat of adsorption Q=-H Total enthalpy of adsorption from components and measured mol-fraction ---------------------------------------------------------------------- Block[ 0] 3542102898865602048.00000 [-] Block[ 1] -nan [-] Block[ 2] -2485242509054886400.00000 [-] Block[ 3] -nan [-] Block[ 4] -554462315282042368.00000 [-] ------------------------------------------------------------------------------ Average -nan +/- nan [K] -nan +/- nan [KJ/MOL] Note: Ug should be subtracted to this value Note: The heat of adsorption Q=-H 不知道這是為什么，做了很多測試和檢查，一直都算不出來數(shù)據(jù)。換成乙烯小分子的時候，算出來所有的block都是nan |
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