[gmx-developers] Free Format gro File
jerkwin at gmail.com
Tue Oct 2 00:22:47 CEST 2012
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.
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?
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