[gmx-users] The WARNING
chihying2008 at gmail.com
Thu Aug 21 21:19:43 CEST 2008
As you described.......
This is not a grompp warning, but a warning from one of the analysis
tools. grompp will never take masses 'out of the blue', but will
always use the force field description (atom type definitions) or the
mass specified in the .top/.itp file. It will bail out if no mass is
properly defined for a specified atom. As David pointed out, these
tools would benefit from reading in a .tpr (run input) file, not a
1. If I have the correct information in my .top file and .gro file,
I could successfully run "GROMPP" command without the warning.
And, I could ignore the warning from the analysis tools.
2. you described " these tools would benefit from reading in a .tpr
(run input) file, not a .top file.......... "
how about the .gro file? I see nothing wrong with my .gro file.
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