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king-michael / simulation_database

Apache License 2.0
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File Parser: Structure #22

Open andrejberg opened 5 years ago

andrejberg commented 5 years ago

Parsable files

format parser specific type info description
*.tpr gmx metadata
*.log (gmx) gmx metadata GROMACS logfile
*.gro gmx system
*.xtc gmx simulated time
*.csv Andrej tags, keywords, groups
*.xml sim data
*.pdb system
*.psf system
*.data LAMMPS system LAMMPS datafile
log.*.lammps LAMMPS metadata LAMMPS logfile
trajectory.*.dcd LAMMPS simulated time
_info_ Micha sim data
andrejberg commented 5 years ago

https://docs.google.com/spreadsheets/d/19vaZmQkhmrzZpbTXgLaHVB90QlGevks96kYW70yTr90/edit#gid=0