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2d9a559b

Commit 2d9a559b authored 10 years ago by Studer Gabriel

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make it possible to dump full simulation to disk

parent 455b8548

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Changes 5

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modules/mol/mm/examples/gb_example.py 1 addition, 1 deletion

modules/mol/mm/examples/gb_example.py
modules/mol/mm/pymod/export_simulation.cc 2 additions, 0 deletions

modules/mol/mm/pymod/export_simulation.cc
modules/mol/mm/src/simulation.cc 85 additions, 2 deletions

modules/mol/mm/src/simulation.cc
modules/mol/mm/src/simulation.hh 7 additions, 1 deletion

modules/mol/mm/src/simulation.hh
modules/mol/mm/src/topology.hh 3 additions, 2 deletions

modules/mol/mm/src/topology.hh

with 98 additions and 6 deletions

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