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

[Chandan Choudhury]

Hi Sikandar,

Did you try resetting your atom number to 1 as it reaches 100000?
I hope this would resolve the issue.

Chandan



On Tue, Jul 15, 2014 at 3:43 PM, Sikandar Mashayak <symashayak at gmail.com>
wrote:

> Hi
>
> I am trying to run a simulation with more than 99,999 atoms in a conf.gro
> file.
> 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:
> {0:5d}{1:5s}{2:5s}{3:5d}{4:8.3f}{5:8.3f}{6:8.3f}.
>
> Could anyone please suggest me how to resolve the issue?
>
> Thanks,
> Sikandar
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-- 

--
Chandan Kumar Choudhury
National Chemical Laboratory, Pune
India