Converting gromacs data to raw files
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Assessment
- Difficulty
- 4/5
- Estimated time
- 3-5 days
- Newbie friendliness
- 25/100
Research direction
Start by checking dpdata's existing handling of the GROMACS .gro, .trr, and .xvg files and how data is dumped to DeepMD raw files. Done means establishing whether forces and energies can be extracted and converted with dpdata, or clearly documenting the required GROMACS formats and usage.
Written by the indexing model from the issue text.
Description
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:
- do I need any specific format (from gromacs) to use dpdata and dump it to deepmd_raw files
- if not, how would I use dpdata for the same
Thanks,
Nisarg
- Dominant language
- Python
- Stars
- 254
- Forks
- 159
- Avg merge
- 8d 3h
- Merged PRs (30d)
- 1
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