Running spINPHARMA

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After generating the configuration file (inph.conf) spINPHARMA can be run with the following command:

spinpharma inph.conf

spINPHARMA will now calculate the theoretical INPHARMA NOEs of all combinations of docking modes listed in the files modes_LL1.nam modes_M77.nam.

It will write output to the directory out where you will find three files:

qual.dat
a text file containing various analysis of the fit between experimental and theoretical NOEs.
corr.dat
a text file containing the estimated theoretical INPHARMA NOEs.
vols.dat
a text file containing the estimated volumes (NOE intensities).