Running spINPHARMA

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).