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Due to the way gromacs calculations dihedrals we end up with issues when crossing from 180 to -180 on a dihedral. To avoid this we should just make sure that angles that are within a given cutoff of that boundary are given really high variances (so that they won't get picked).
To do - this is documented in one of Vytas' recent papers on NEQ absolute binding free energy calculations.
The text was updated successfully, but these errors were encountered:
Due to the way gromacs calculations dihedrals we end up with issues when crossing from 180 to -180 on a dihedral. To avoid this we should just make sure that angles that are within a given cutoff of that boundary are given really high variances (so that they won't get picked).
To do - this is documented in one of Vytas' recent papers on NEQ absolute binding free energy calculations.
The text was updated successfully, but these errors were encountered: