After generating the configuration file (inph.conf) spINPHARMA can be run with the following command:
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:
- a text file containing various analysis of the fit between experimental and theoretical NOEs.
- a text file containing the estimated theoretical INPHARMA NOEs.
- a text file containing the estimated volumes (NOE intensities).