Running spINPHARMA
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Jump to navigationJump to searchAfter 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).