[Cdk-user] forcefields - computing energy of given moelcule

[<Kl...@bi...>]

Hello,

I am trying to get the actual energy of a given Molecule using MMFF94. =20
Is this  possible at all? Just to avoid missunderstandings: I don't =20
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 =3D new MMFF94BasedParameterSetReader();
         PR.readParameterSets();
         EF =3D new MMFF94EnergyFunction(mol, PR.getParamterSet());
         return EF.energy();
}

_____________________________________________________________

I am not sure if this really is what i want, but however it doesnt =20
work. I get a NullPointerException and I'm not sure why...?

In detail:

Exception in thread "Main java.lang.NullPointerException
         at =20
org.openscience.cdk.modeling.forcefield.BondStretching.setMMFF94BondStretchi=
ngParameters(BondStretching.java:103)
         at =20
org.openscience.cdk.modeling.forcefield.MMFF94EnergyFunction.<init>(MMFF94En=
ergyFunction.java:46)
         at =20
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 =20
share some of his experienence with me or tell me what i am doing =20
wrong here.

Thank you for any help &

best regards

Alex Klenner