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Developing Nonstandard Parameters → Parameter Fitting with mdgx

Stage 4: Use the new parameters

The .frcmod file resulting from the final iteration is ready for applications on whatever problems you have. However, if you used IPolQ, you should be sure to make use of the IPolQ charges in their respective .prepi files (we used vacuum phase charges for the data fitting, but this was by design‐we would now use the IPolQ charges with the parameters we made for actual simulations in water).

That's the IPolQ force field making process, and I hope you find these tools useful for making parameters for other applications. As I've said from the start, the mdgx &param module is agnostic to where the coordinates and corresponding energies came from. It will try to make sense of whatver you give it, and I've programmed it to be pretty talkative when it has any issues. The addition of the &configs module was a big improvement in the whole process, and I am continuing to develop other uses of the fast, versatile routines that drive the conformational search.

For questions, comments, or to give feedback, please contact me directly at dscerutti<at>gmail<dot>com.

"How's that for maxed out?"

Last modified: Jul 25, 2023