[gmx-users] Error: Atoms in the .top are not numbered consecutively

변진영 byunjy0614 at gmail.com
Tue Dec 10 08:15:39 CET 2019


Thank you Sir,. I found the typo in my topol.top file.
So I changed the 'InflatGRO' to 'InflateGRO' and prompted the grompp module.
However I have got the new error:

Fatal error:
number of coordinates in coordinate file (system_inflated.gro, 6538)
             does not match topology (topol.top, 138)

I might know why both the coordinate file (system_inflated.gro) and
topology file(topol.top) have the same number of coordinates.
But in tutorial the system_inflated.gro file is produced by concatenating
the KALP_newbox.gro file and dppc128_whole.gro file, so it's no wonder that
the number of coordinates in system_inflated.gro file is different with the
number of coordinates in topol.top file which is produced by prompting the
gmx pdb2gmx module.

I don' t know what I missed.. Any idea as to what cause this problem?

-jinyoung


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