[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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