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[WIP] Gromacs apply_restraints (+ basic mdp parsing) - #971

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hejung wants to merge 2 commits into

openpathsampling:masterfrom

hejung:gromacs_apply_restraints

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[WIP] Gromacs apply_restraints (+ basic mdp parsing)#971
hejung wants to merge 2 commits into
openpathsampling:masterfrom
hejung:gromacs_apply_restraints

Commits on Feb 1, 2021
- WIP: parse mdp files
  hejung
  committed
  bf0fadb
- Added mdp file parsing including types for all gromacs options we could want to use from ops + for many more. Also adds support for reading and automatically setting the snapshot_timestep from the …
  hejung
  committed
  971d38b