[gmx-users] more than 99,999 atoms in conf.gro
iitdckc at gmail.com
Tue Jul 15 16:56:34 CEST 2014
Did you try resetting your atom number to 1 as it reaches 100000?
I hope this would resolve the issue.
On Tue, Jul 15, 2014 at 3:43 PM, Sikandar Mashayak <symashayak at gmail.com>
> 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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Chandan Kumar Choudhury
National Chemical Laboratory, Pune
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