CHARMM Development Project Forums User Discussion & Questions Setup, I/O, and Basic questions fix.str file dihedral angle reading inquiry

Hello Lennart thank you for your kind update:).

Yes I am currently in the process of learning ffparam towards optimization of these two high penalty values.

My question was instead when you had indicated the below:

`The comment is just an indication of a similar dihedral from which the parametervalues were taken´

did you mean a similar dihedral from the ligand i had input or from a different molecule (maybe within their library, im not sure) ?

Thanks:)

different, already parameterized molecule. you can read the cgenff publication(s).

The Parameter Set forum here also has information about CGenFF, and is probably where this post belongs.

Adding new molecules to a force field is often non-trivial, and can require QM calculations and extensive testing to ensure the accuracy of the model. If your project depends on it, you really need to be sure you’ve done the best possible job on the new molecule. The biggest problem can be finding suitable experimental data to use as a validation target.

Hi lennart and rmv thank you for your kind updates:).

...and lennart:

the assignment of the atom types are within the generated CGenff str file (at the top)...and yes I had read the article thanks for the affirmation:).