[gmx-users] grompp error testing water

Bjorn Sveinbjoronsson Bjorn.Sveinbjornsson at colorado.edu
Sat Mar 15 01:00:36 CET 2003


Erik,
The directory is /cygwin/Home/Admistrator/example/tutor/water that I am running 
in, while I'm in the tcsh shell (I also tried from the bash shell).  I did not 
see any sections more than once in the processed.top file. The O OW line in the 
pairtypes section of the file is where it started having errors
[ pairtypes ]
  ; i j func cs6 cs12
    O O 1 0.22617E-02 0.74158E-06
    O OM 1 0.22617E-02 0.74158E-06
    O OA 1 0.22617E-02 0.74158E-06
    O OW 1 0.24329E-02 0.74158E-06
    O N 1 0.23473E-02 0.11203E-05
    O NT 1 0.23473E-02 0.11203E-05
    O NL 1 0.23473E-02 0.11203E-05
    O NR5 1 0.23473E-02 0.11203E-05



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