Release 2024.4.0 #387
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Release 2024.4.0 #387
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Previously, the variance of torsions was being calculated as ~3 times greater than it should have been. Now, the selected torsional force constants will be ~3 times lower, and slightly different anchor points may be selected as the torsions will have slightly less weight when ordering candidate anchor points. However, this does not affect the correctness of any previous ABFE calculations, and stability should not be affected (as this is related to the angle restraints, and not the torsional restraints).
Three checks have been added: 1. An error is raised if the receptor and ligand candidate anchor points share no common atoms. 2. The user is warned if few frames (< 50) are supplied. 3. The user is warned if the "ligand" is water or a macromolecule.
Improve robustness of restraint search and fix torsional force constant bug. [ci skip]
Fix issue #347
Also updates the tyk2_prepared image to a clearer one
Correction to ATM tutorial. [ci skip]
Improve error messages if no lambda windows found during analysis
Add test to validate correct update of triclinic box vectors in SOMD
Fix issue #376
Fix issues 381, 382, and add a Mass type
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This is the PR for the 2024.4.0 release of BioSimSpace.
maininto this branch before issuing this pull request (e.g. by runninggit pull origin main): [y]