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标题: 求助RASPA做MOF吸附H2的GCMC模拟出现WARNING: ENERGY DRIFT... [打印本页]

作者
Author: 方头鱼 时间: 2025-9-25 09:53
标题: 求助RASPA做MOF吸附H2的GCMC模拟出现WARNING: ENERGY DRIFT...
请问有没有大佬是用RASPA的，我在做Mgmof吸附H2的时候一直出现这个警告，Simulation finished,  1 warnings

WARNING: ENERGY DRIFT (INTERNAL CONSISTENCY ERROR IN THE CODE), THE SIMULATION RESULTS ARE WRONG!!
请问有没有人知道怎么解决
下面是我的输入文件
SimulationType                   MonteCarlo
NumberOfCycles                   50000
NumberOfInitializationCycles       10000
PrintEvery                         5000
PrintPropertiesEvery             5000

RestartFile                      no

ForceField                         local
CutOffVDW                         12.0
ChargeMethod                      Ewald
EwaldPrecision                   1e-06
RemoveAtomNumberCodeFromLabel    yes

Framework                         0
FrameworkName                      mgmof
HeliumVoidFraction                0.0
ExternalTemperature                87
ExternalPressure                   2094.98
UseChargesFromCIFFile             True
UnitCells                         3 3 2

Component 0 MoleculeName                H2
         MolFraction                1
         MoleculeDefinition          TraPPE
         FugacityCoefficient    1.0
         TranslationProbability 0.5
         RotationProbability    0.5
         ReinsertionProbability 0.5
         SwapProbability       1.0
         CreateNumberOfMolecules  0
谢谢各位大佬

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