New Features and Improvements
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Minimisation
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BFGS, Conjugate Gradient and Steepest Descent algorithms available
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Initial short minimisation step added before initial production loop.
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Improved handling of exploding simulations
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On detecting an exploding simulation AdunCore transparently
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Rolls back the simulation to a previous state
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Performs a minimisation
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Restarts the simulation from the rolled back state.
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Improved container functionality
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Van der waals radius used to define exclusion volume on insertion of a system.
Bug Fixes
- Fixed critical bug that affected temperature stability.
- Fixed critical bug preventing use of Charmm & Amber.
- As a result of this fix its no longer necessary to specify the type of of Lennard-Jones function used by a force field.
