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numat / RASPA2

NO LONGER UPDATED. Use the official repository.
https://github.com/iraspa/RASPA2
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The energy conservation problem of C5 #27

Closed headhuanglan closed 7 years ago

headhuanglan commented 7 years ago

Error: no energy conservation in internal MC scheme (Bend 301.828353) This error message only shows up when a 5 united carbon chain is used. C6 and C7 is fine. What's wrong with C5? I checked the mol files. There is nothing wrong there.

SimulationType MonteCarlo NumberOfCycles 100 NumberOfInitializationCycles 1 PrintEvery 1

Forcefield GenericMOFs CutOffVDW 10.0 Box 0 BoxLengths 26 26 26 BoxAngles 90 90 90 ExternalTemperature 298

Component 0 MoleculeName C5 MoleculeDefinition TraPPE IdealGasRosenbluthWeight 0.021348 TranslationProbability 1.0 RotationProbability 1.0 ReinsertionProbability 1.0 CBMCProbability 1.0 CreateNumberOfMolecules 4

headhuanglan commented 7 years ago

Problem solved. The TraPPE C5.def has typo in the last few lines. The nuber of the fixed atoms are wrong.