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make FEP schedules configurable on a per solvent basis

configuration

Status: Open.

#2 In Becksteinlab/MDPOW;

· orbeckst opened on Dec 12, 2015

incompatible residue names for OPLS ions

bug

forcefield

Status: Open.

#85 In Becksteinlab/MDPOW;

· iorga opened on Mar 13, 2017

replace constants in __init__ with scipy.constants

refactoring

Status: Open.

#171 In Becksteinlab/MDPOW;

· orbeckst opened on Jul 30, 2021

"No such group" during solvation step with octanol and charged solute

bug

Status: Open.

#154 In Becksteinlab/MDPOW;

· rsexton2 opened on Jun 29, 2021

Hydrogen Bonding Analysis

analysis

Status: Open.

#197 In Becksteinlab/MDPOW;

· ALescoulie opened on Sep 13, 2021

Add ensemble_wrapper decorator function

analysis

enhancement

work in progress

Status: Draft (not ready).

Becksteinlab/MDPOWnumber 199

#199 In Becksteinlab/MDPOW;

· ALescoulie opened on Sep 24, 2021

Implement the new solvents (cyclohexane, toluene) in all scripts

Status: Open.

#231 In Becksteinlab/MDPOW;

· iorga opened on Jan 20, 2023

Finish documentation for workflows/dihedrals automation tutorial notebook (ipynb)

docs

workflows

Status: Open.

#232 In Becksteinlab/MDPOW;

· cadeduckworth opened on Jan 20, 2023

merge master and develop into main

refactoring

Status: Open.

#204 In Becksteinlab/MDPOW;

· orbeckst opened on Jan 4, 2022