CHARMM force field parameters for Ru(II) ??

Pratyashee Barukial @Pratyashee-Barukial

29 January 2025 1 3K Report

Hello everyone, I am new to Molecular Dynamics (MD) simulations and interested in performing MD simulations of a Ru(II)-coumarin complex. However, I have difficulties obtaining suitable force field parameters for the Ruthenium complex. I was wondering if anyone could kindly guide me in parameterizing the Ru(II) complex for MD simulations. Any insights, references, or suggestions on generating or obtaining Ruthenium force field parameters would be immensely helpful.

Thank you in advance.

Regards

Pratyashee

Aashish Bhatt

https://www.researchgate.net/post/How_can_I_get_itp_file_for_ruthenium_complex_in_Gromacs

https://atb.uq.edu.au/

https://traken.chem.yale.edu/ligpargen/

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