[Dock-fans] reply: Problems with Grid

zjxu zjxu at mail.shcnc.ac.cn
Wed Dec 17 07:06:40 PST 2008

Change  compute_grids                  no to

compute_grids                 yes

And try it again.


发件人: dock-fans-bounces at docking.org [mailto:dock-fans-bounces at docking.org]
代表 00159496 at ufrgs.br
发送时间: 2008年12月17日 星期三 21:08
收件人: dock-fans at docking.org
主题: [Dock-fans] Problems with Grid


I'm havind some problems with grid

grid -i grid.in
launch_time                    Wed Dec 17 10:33:32 2008
host_name                      unknown
memory_limit                   -1
working_directory              /home/carla/teste_dock6
user_name                      carla

compute_grids                  no
output_molecule                no
WARNING get_parameters: No processing requested.  Execution terminated.

The parameters in grid.in file are:

compute_grids                  no
grid_spacing                   0.3
output_molecule                no
contact_score                  no
contact_cutoff_distance        4.5
bump_filter                    no
bump_overlap                   0.75
energy_score                   no
energy_cutoff_distance         10
atom_model                     u
attractive_exponent            6
repulsive_exponent             12
distance_dielectric            yes
dielectric_factor              4.0
receptor_file                  rec_charged.mol2
box_file                       rec_box.pdb
vdw_definition_file            ../../../parameters/vdw_AMBER_parm99.defn
score_grid_prefix              grid

I used the parameters written in tutorial. I don't know what happened.



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