from modeller import *

log.verbose()

env = environ()

struct='RPS25.pdb'

map='Head40s.mrc'

resolution=7.3

box_size=200

apix=1.83

x=0; y=0; z=0 #origin

steps=100

# Read in cryo-EM density map

den = density(env, file=map, em_density_format='MRC',

voxel_size=apix, resolution=resolution, em_map_size=box_size,

density_type='GAUSS', px=x,py=y,pz=z)

# Fit the PDB file into the map by MC simulated annealing

den.grid_search(em_density_format='MRC', num_structures=1,

em_pdb_name=struct, chains_num=[1],

start_type='ENTIRE', number_of_steps=steps,

angular_step_size=40., temperature=120.,

best_docked_models=1, translate_type='RANDOM',

em_fit_output_file='modem.log')

To search the Entire Map I chose ENTIRE as start type in the de.grid_search. It works until starting point 99. Than I get the following Errormassage:

C:\Dokumente und Einstellungen\Jochen\Desktop\Arbeit\modeller\FitRPS25>mod9v5 mo

dem_mc.py

'import site' failed; use -v for traceback

Traceback (most recent call last):

File "modem_mc.py", line 25, in ?

em_fit_output_file='modem.log')

File "C:\Programme\Modeller9v5\modlib\modeller\density.py", line 61, in grid_s

earch

em_pdb_name, chains_num)

IOError: openf______E> Cannot open file RPS2_init_**.pdb: Invalid argument

Any Idea how to solve that problem?

Problem Number two is the Voxelsize. My map has Voxelsize 1.83 but the rusulting maps allways has Voxelsize 1

Thanks for your help

Jochen