Hello everyone,
I am trying to use flexible molecule models and simulate the adsorption process of these molecules into a MOF. Then I have this error message:
The parameter following 'Bend' changes in every simulation.
The component section in my .input file looks like this:
I defined a chiral center in my .def file because ibuprofen is a chiral molecule:
It seems that only four atoms can be read, including the chiral center. Then how do I decide the combination and the sequence of these atoms?
I set the ibuprofen group as rigid accidentally but I don't have the error and the simulation runs perfectly. Does that make sense? Does anyone know how to fix it? Thank you.
I am trying to use flexible molecule models and simulate the adsorption process of these molecules into a MOF. Then I have this error message:
Code Select
Error: no energy conservation in internal MC scheme (Bend 121.689515)
The parameter following 'Bend' changes in every simulation.
The component section in my .input file looks like this:
Code Select
Component 0 MoleculeName ibuprofen_flex_try
MoleculeDefinition local
StartingBead 2
IdealRosenbluthValue 1.0
WidomProbability 1.0
CreateNumberOfMolecules 0
Intra14VDWScalingValue 0.5
Intra14ChargeChargeScalingValue 0.5
I defined a chiral center in my .def file because ibuprofen is a chiral molecule:
Code Select
# Chiral centers Bond BondDipoles Bend UrayBradley InvBend Torsion Imp. Torsion Bond/Bond Stretch/Bend Bend/Bend Stretch/Torsion Bend/Torsion IntraVDW IntraCoulomb
1 33 0 58 0 0 80 7 0 0 0 0 0 0 0
# chiral center
5 10 12 11 L
It seems that only four atoms can be read, including the chiral center. Then how do I decide the combination and the sequence of these atoms?
I set the ibuprofen group as rigid accidentally but I don't have the error and the simulation runs perfectly. Does that make sense? Does anyone know how to fix it? Thank you.