deepmodeling / deepmodeling/dpdata
Converting gromacs data to raw files
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enhancement
- Dominant language
- Python
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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:
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
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