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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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Use gromacs stop condition after max distance is reached #12

Closed BerndDoser closed 3 years ago

BerndDoser commented 3 years ago

Instead of an immediately abort the gromacs stop condition will enable an orderly termination, so that the performance summary will be printed.

https://github.com/HITS-MCM/gromacs-ramd/blob/1b2cbee3f61149a05aa2b9706e183c9c116a152c/src/gromacs/ramd/ramd.cpp#L145