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gromacs: avoid dihedrals close to 180/-180 periodicity #39

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IAlibay opened this issue Nov 1, 2021 · 0 comments
Open

gromacs: avoid dihedrals close to 180/-180 periodicity #39

IAlibay opened this issue Nov 1, 2021 · 0 comments

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@IAlibay
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IAlibay commented Nov 1, 2021

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.

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