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BAT version 2.1
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@GHeinzelmann GHeinzelmann released this 23 Oct 15:32
· 68 commits to master since this release
v2.1
27ac5ba

New features on BAT 2.1:

  • Merged components for the restraints, allowing all the of them to be attached or released using a single set of windows.

  • Choice of retaining the ligand protonation, if already starting from a protonated pdb file for the docked pose.

  • Choice of defining the ligand net charge manually, to help with the generation of partial atomic charges using Antechamber.

  • Optimized simulation times and number of windows in the tutorial files, greatly reducing the computational cost of the ABFE calculations.

  • Support for the OpenMM 7 simulation engine.

  • A few bug fixes.

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