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Split Minimize Energy in simulation object into two functions
(Steepest descent and LBFGS) Now it's possible to get the info back, whether steepest descent has converged to the desired tolerance. Unfortunately this is not possible for LBFGS. This is due to the implementation in OpenMM...
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- modules/mol/mm/examples/gb_example.py 1 addition, 1 deletionmodules/mol/mm/examples/gb_example.py
- modules/mol/mm/examples/gb_example_writing_trajectory.py 1 addition, 1 deletionmodules/mol/mm/examples/gb_example_writing_trajectory.py
- modules/mol/mm/pymod/export_simulation.cc 2 additions, 1 deletionmodules/mol/mm/pymod/export_simulation.cc
- modules/mol/mm/src/simulation.cc 6 additions, 8 deletionsmodules/mol/mm/src/simulation.cc
- modules/mol/mm/src/simulation.hh 3 additions, 1 deletionmodules/mol/mm/src/simulation.hh
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