[Dock-fans] Issues with electrostatic potential scoring grid

Francesco Pietra chiendarret at gmail.com
Wed May 6 15:03:36 PDT 2009


Hi:
On trying to generate the electrostatic grid from the examples in
DOCK6.2, according to:

http://wiki.compbio.ucsf.edu/wiki/index.php/Delphi_electrostatics

I met problems that I don't know how to fix. Below the full output of
the command

francesco at tya64:/usr/local/dock6/install/test/chemgrid_generation$
make_phimap $DELPHI_PATH/delphi

 __________DelPhi V. 4 Release 1.1 ______________
 |                                                |
 | A program to solve the PB equation             |
 | in 3D, using non-linear form, incorporating    |
 | many dielectric regions, multisalt ionic       |
 | strength, different probe radii, periodic      |
 | and focussing boundary conditions, utilizing   |
 | stripped optimum successive over-relaxation    |
 | and an improved algorithm for mapping the      |
 | Mol. Surface to the finite-Difference grid     |
 | Recompiled on Linux and PC                     |
 |    January 2002 --------  Walter Rocchia       |
 |__________________           ___________________|
                   DelPhi V. 4

 program started on Wed May  6 2009
             at 23:49:55
 opening parameter file fort.10
PGFIO-F-231/list-directed read/internal file/error on data conversion.
 In source file src/qinttot.f, at line number 1687
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
francesco at tya64:/usr/local/dock6/install/test/chemgrid_generation$

thanks for help

francesco pietra


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