[Dock-fans] Increasing grid space

Francesco Pietra chiendarret at gmail.com
Tue May 12 01:37:39 PDT 2009


I tried to increase the grid space in 'solvgrid' INRDSL with dock6
from 0.33 (where "the maximum number of grid points exceeded") to
either 0.36 (same error) or 0.45, 0.66, 0.70.

In thelast three cases the error was

at line 139 of chemgrid.f (unit = 1, file 'INRDSL')
Fortran runtime error: bad real number in item 1 of list input

The mentioned line 139 is 'read(1,*)pcon,ccon

as shown below.

 grdcut=int(cutoff/grddiv + 1.0)
      read (1, *) pcon, ccon
      write (2, *) 'distances defining bumps with receptor atoms:'
      write (2, '(A21, F5.2)') 'receptor polar atoms ', pcon
      write (2, '(A22, F5.2)') 'receptor carbon atoms ', ccon
Running 'make test' no errors came out.

'chemgrid' was run with 0.7A grid space.

I understand that i should learn some Fortran. For the time being,
thanks for help.

francesco pietra

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