Lipari-Szabo order parameter from GROMACS?

11 November 2017 0 7K Report

Dear All,

I am working on the simulation of a protein in GROMACS. I want to know whether we can get the Lipari-Szabo order parameters S2 from the gmx order command for the protein to compare with the experimental values?.

I tried to get the order parameter but the output file is the Sx, Sy, Sz values. I don't know how to obtain the order parameter form these values.

I would appreciate if anyone can help me.

Regards,

Rubin.

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