It is not an error message, but a note. If grompp quits with an error,
please read it carefully.
Alex
On 6/23/2019 11:27 PM, kalpana wrote:
Kindly help to understand this error message becz with previous
installation with same setting files, there was no error. The error message
is as follows:
gmx grompp -f ions.mdp -c model1_solv.gro -p topol.top -o
ions.tpr
Setting the LD random seed to 31221519
Generated 330891 of the 330891 non-bonded parameter
combinations
Generating 1-4 interactions: fudge = 0.5
Generated 330891 of the 330891 1-4 parameter combinations
Excluding 3 bonded neighbours molecule type 'Protein_chain_A'
Excluding 2 bonded neighbours molecule type 'SOL'
NOTE 1 [file topol.top, line 60959]:
System has non-zero total charge: -13.000000
Total charge should normally be an integer. See
http://www.gromacs.org/Documentation/Floating_Point_Arithmetic
for discussion on how close it should be to an integer.
Best regards
Kalpana
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