[gmx-users] more than 99,999 atoms in conf.gro

Sikandar Mashayak symashayak at gmail.com
Tue Jul 15 16:43:43 CEST 2014


I am trying to run a simulation with more than 99,999 atoms in a conf.gro
However, when I run grompp I get an error

Fatal error:
Something is wrong in the coordinate formatting of file conf.gro. Note that
gro is fixed format (see the manual)

As suggested in the online manual, I am using the following format to write
conf.gro by a Python script:

Could anyone please suggest me how to resolve the issue?


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