Code for saving files in .gro format

User discussions
1

GROMACS version: 2020.3

Dear Gromacs Experts,

I need to write a python code that is able to save my files in the .gro format. I guess GROMACS already has the code in C++, but I don’t know how/where to find it. (just to get an idea about how to write my code!)

I appreciate any help.

Thanks in advance.

Best,
Mehrnoosh

2

Hello,

the file format is documented here: File formats — GROMACS 2021.1 documentation

You can find the Gromacs code in src/gromacs/fileio/groio.cpp.

Regards,
Petter

1 Like
3

Hi Petter,

Thanks a lot.
This groio.cpp is the file I was looking for :)

Best,
Mehrnoosh