Hi folks,

I am trying to generate P(r) of SAXS from PDB models using the following code. However, the P(r) does not look like corrected one. The computed 1-D curve decreases monotonically from 0-300 Angstrom, which is against published curve obtained from the experimental data. Is there any thing wrong with my code? Thank you in advance.

env=environ() env.libs.topology.read(file='$(LIB)/top_heav.lib') #print env env.libs.parameters.read(file='$(LIB)/par.lib') from sys import exit log.verbose() ### Calculate SAXS spectrum of correct structure mdl = complete_pdb(env, 'PDB') atmsel = selection(mdl) saxs = saxsdata(env) saxs.ini_saxs(atmsel=atmsel, s_min= 0.0, s_max=0.5, maxs=500, nmesh=400, natomtyp=15, represtyp='heav', filename='$(LIB)/formfactors-int_tab_solvation.lib', wswitch = 'uniform', s_low=0.5, s_hi=0.0, s_hybrid=0.0,nr = 5000,dr=.1,nr_exp=300,dr_exp=1.0, spaceflag= 'real', use_lookup=False) ### append SAXS data to energy structure mdl.env.edat.saxsdata.append(saxs) mdl.saxs_intens(saxsd=saxs, filename='i_s.txt', fitflag=False) mdl.saxs_pr(saxsd=saxs,filename="pr.txt")