unperturbed H bonds and 2 fs timestep

MobleyLab / relative-solvation-paper

Paper on reproducibility of relative solvation free energies across packages

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unperturbed H bonds and 2 fs timestep #85

Closed Steboss closed 6 years ago

Steboss commented 6 years ago

Issue #51 Firstly, all the waters were constrained. Secondly, given the number of the perturbed hydrogen bonds, 2 fs timestep can be used without influencing the dynamics