[gmx-developers] Free Format gro File

[Jicun Li]

Maybe the fixed-format gro file is easier to code with in native F77, but
it's difficult to prepare with other molecule building software.

I would like Gromacs to read in the structure exactly, at least as exact as
g96 file. But I do not like to use g96 file because there is no atom name
in it. I can not use other software to view the structure.

Jicun


2012/10/1 Mark Abraham <Mark.Abraham at anu.edu.au>

> On 2/10/2012 8:06 AM, Jicun Li wrote:
>
>> Hi Everyone,
>>
>> Would you please tell me why Gromacs do not use free format for gro file?
>>
>
> Probably, the format was chosen when Fortran77 was the dominant language
> that was going to parse it, and fixed-format is hugely easier to code with
> in native F77. Same for the .pdb format.
>
>
>  How can I modify the source code to support the free format gro file?
>> Thank you very much.
>>
>
> You could do that, but what's the advantage?
>
> Mark
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