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Version 1.7.5 minor release
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@leeping leeping released this 08 Sep 17:33
· 182 commits to master since this release
v1.7.5
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  • This release adds support for openff-recharge, a new target for fitting charges and bond charge corrections developed by Simon Boothroyd as part of Open Force Field. (see https://github.com/openforcefield/openff-recharge)

  • A new example calculation has been added under studies/025_openff_recharge.

  • The abinitio target has been refactored to simplify the different ways in which MM energies can be fitted to QM energies. A new option has been added energy_mode where the possible values are

average : Subtract out the mean gap (default).
qm_minimum : Reference all MM and QM energies to the structure with minimum QM energy.
absolute : Use absolute energies in fitting, do not subtract out any energy gap.

When qm_minimum is selected for energy_mode, negative values of (MM-QM) energy can be given greater weight using the asymmetry option.

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