[gmx-users] can not write coordinate file when running ibi

[Chandan Choudhury]

Dear Zhichen,

This is not the appropriate forum for your query. It seems you are using
votca for coarse grained simulations. Please post at
votca at googlegroups.comrelating all your votca queries.

Chandan


--
Chandan kumar Choudhury
NCL, Pune
INDIA


On Mon, Nov 18, 2013 at 10:49 AM, cqgzc <guozhicheng222 at 126.com> wrote:

> Hi:
> When I am running the ibi procedure, I get the following error message:
>                     A coordinate in file conf.gro does not contain a '.'
> Additionally, I check the coordinate file of confout.gro in step_001. It
> showed that 'nan' symbol appeared in confout.gro. Just like:
> 856
>     1RDX    RDX    1     nan     nan    -nan     nan     nan    -nan
>     2RDX    RDX    2     nan     nan    -nan     nan     nan    -nan
>     3RDX    RDX    3     nan     nan    -nan     nan     nan    -nan
>     4RDX    RDX    4     nan     nan    -nan     nan     nan    -nan
>     5RDX    RDX    5     nan     nan    -nan     nan     nan    -nan
>     6RDX    RDX    6     nan     nan    -nan     nan     nan    -nan
>     7RDX    RDX    7     nan     nan    -nan     nan     nan    -nan
> What is wrong with this? How can I fix it? I am very appreciating for
> anyone's help.
> Best Wishes!
> Zhicheng Guo
>
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