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Molecular Dynamics Group
WebA step can be the execution of a single program or a combination of programs, with output from one being directed to the other. In the case of a program, the input/output types and flags will be specified. For most of the programs/steps only the … WebThe mdrunprogram reads the run input file (-s) and distributes the topology over ranks if needed. mdrunproduces at least four output files. A single logfile (-g) is written, unless the option -seppotis used, in which case each rank writes a logfile. The trajectory file (-o), contains coordinates, velocities and optionally forces. simplicity chords rend
Model-Based Mask Data Preparation (MB-MDP) and its impact on …
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