[gmx-users] grompp error testing water

[Bjorn Sveinbjoronsson]

Erik,

I am running cygwin version.... 1.3.20-1  gcc version... 3.2-3  I have it 
running on Windows 2000.

Of note, as far as I can tell, the error that I got started when grompp was 
looking at the topology in the pair types section of ffgmxnb.itp because the LJ-
14 parameters from the line above got read in as values for the line below.  
Compare the values in the old and new in the error message w/ the values in the 
snippet from the file below it.  

This is the error:

Back Off! I just backed up mdout.mdp to ./#mdout.mdp.8#
Warning: as of GMX v 2.0 unit of compressibility is truly 1/bar
checking input for internal consistency...
calling /lib/cpp...
processing topology...
WARNING 1 [file "/home/Administrator/gromacs-3.1.4/share/top/ffgmxnb.itp". line 
272]:
   Overrinding LJ-14 parameters,
   old:0.0022617 7.4158E-07 0 0
   new: O OW 1 0.24329E-02 0.74158E-06

WARNING 2

This is the snippet from the processed.top file:

[ 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

Thanks for the help,
Bjorn