Hello,
I am trying to get the actual energy of a given Molecule using MMFF94.
Is this possible at all? Just to avoid missunderstandings: I don't
want to minimize the energy.
What I have been trying to do so far is the following:
____________________________________________________________
public class EnergyCalculations {
MMFF94BasedParameterSetReader PR;
MMFF94EnergyFunction EF;
public EnergyCalculations() {
}
public double getMoleculeEnergy(Molecule mol) throws Exception {
PR = new MMFF94BasedParameterSetReader();
PR.readParameterSets();
EF = new MMFF94EnergyFunction(mol, PR.getParamterSet());
return EF.energy();
}
_____________________________________________________________
I am not sure if this really is what i want, but however it doesnt
work. I get a NullPointerException and I'm not sure why...?
In detail:
Exception in thread "Main java.lang.NullPointerException
at
org.openscience.cdk.modeling.forcefield.BondStretching.setMMFF94BondStretchingParameters(BondStretching.java:103)
at
org.openscience.cdk.modeling.forcefield.MMFF94EnergyFunction.<init>(MMFF94EnergyFunction.java:46)
at
test.EnergyCalculations.getMoleculeEnergy(EnergyCalculations.java:62)
at test.Main.<init>(Main.java:107)
at test.Main.main(Main.java:252)
Maybe someone who already worked with the implemented ForceFields can
share some of his experienence with me or tell me what i am doing
wrong here.
Thank you for any help &
best regards
Alex Klenner
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