Tetrahedral order parameters and local water configurations?

Yeongkyu Lee @Yeongkyu_Lee

10 October 2018 0 9K Report

I have configuration simulated with gromacs, NPT for 50 ns. During analysis, I got problems.

1. tetrahedral order parameter q

2. Double donor and single donor configuration division(reference of DOI: 10.1039/C7CP00667E)

Does anyone knows how to calculate these two in gromacs or anyother packages?

Could you give me a hand figuring out this problem?

Thanks in advance.

Best regards

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