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HITS-MCM / gromacs-ramd

Random Acceleration Molecular Dynamics in GROMACS
GNU Lesser General Public License v2.1
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Synchronized trajectory output #30

Closed BerndDoser closed 1 year ago

BerndDoser commented 1 year ago

Write the coordinates at the snapshot at which the egress criterion is satisfied and the trajectory terminated.

BerndDoser commented 1 year ago

Implemented in commit 8150e6e9ee8398145a84368ed4fe3e915c65d0bd