Dear Alex,
In ForceFieldTest you can find a method with name
testGetMMFF94EnergyOfAMolecule, that, I think does the
same what you want. I would try it.
Best regards,
Violeta
--- [EMAIL PROTECTED] wrote:
> 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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