Dear Gromacs users, my name is Corina Stratan and I am a Ph.D. student in computer science. We have a project in our group in which we try to analyze the behaviour of a few typical scientific applications in a cluster environment, and we would like to include Gromacs in our tests. We have a few general questions about Gromacs, maybe somebody who has experience with it can help us:
1) Which is the typical size of the input/output files for Gromacs programs? The ones included in the tutorial are below 50K; are the files larger in "real" situations? And if yes, is there any place we can find some larger test files? 2) Which would be the typical running time of an mdrun simulation? (or put it another way, is the runtime usually significant - i.e., more than a few minutes?) 3) Are the jobs usually run in batch? And if yes, do the batches contain a single program, run with different input files, or multiple programs? Thank you! Corina
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