Converting gromacs data to raw files

[nisargjoshi10]

Hello!

I am using dpdata for converting gromacs output files to raw files for deepmd-kit. I was able to get atom, atom types and coordinates from .gro file, but I was wondering how could I use dpdata to extract forces and energies? I have forces and energies in .trr & .xvg formats respectively from gromacs.

My questions are:

1. do I need any specific format (from gromacs) to use dpdata and dump it to deepmd_raw files
2. if not, how would I use dpdata for the same

Thanks, Nisarg

[AnguseZhang]

Hi Nisarg, Currently, dpdata only supports for reading .gro file with system class, and doesn't support for reading energies and forces in Gromacs formats. One reason is that there are various formats in Gromacs, such as you can read energy from xvg , edr, or even log, and actual circumstances for users may diverge. If there is more specific proposals about user's interface and test cases, we would like to develop parsers for Gromacs. Also, you are strongly welcomed if you would like to contribute to this part.

Yuzhi