[Dock-fans] Critical points docking

[Dmitry Osolodkin]

Hello all,

can you help me with the docking with critical points? When I'm trying 
to use critical points matching during docking, there is no difference 
with results obtained without use of the critical points and ligand is 
positioned far from my critical points in rather big binding site. Here 
are notable diffs for input file and spheres file for both runs:

dock.in
8c8
< receptor_site_file 
/path/to/file/r1_selected_cp.sph
---
 > receptor_site_file 
path/to/file/r1_selected2.sph
10c10
< critical_points                                              yes
---
 > critical_points                                              no

$ diff r1_selected2.sph r1_selected_cp.sph
5,6c5,6
<   725  -3.67366  -0.94941   6.66700   1.744 1170 0  0
<  1155  -4.94955  -0.66937   6.87639   1.979 1599 0  0
---
 >   725  -3.67366  -0.94941   6.66700   1.744 1170 1  0
 >  1155  -4.94955  -0.66937   6.87639   1.979 1599 1  0
8,9c8,9
<  1170  -3.66265  -1.15074   5.99243   1.969  725 0  0
<  1173  -3.49529  -0.56780   7.36908   1.408  725 0  0
---
 >  1170  -3.66265  -1.15074   5.99243   1.969  725 1  0
 >  1173  -3.49529  -0.56780   7.36908   1.408  725 1  0

Is this mapping of critical points right? My guess is that I shouldn't 
rebuild grids for critical points usage, is it right?

Best regards,
Dmitry Osolodkin