Comments (1)
syntax:
mdpow-solvationenergy --solvent=[supported solvent] [directory (i.e. SAMPL_XXX)]
closed with sha1: 97869f4
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Related Issues (20)
- Revisit method for parsing solvent input for plots in MDPOW.mdpow.workflows.dihedrals
- Convert to df.loc or df.iloc Pandas method for copying and augmenting dihedral angles data in results DataFrame
- Create MDPOW Project Analysis Output Manifest DataFrame/CSV
- Fix import error in workflows base module (develop branch) HOT 2
- update to use pymbar >= 4.0 HOT 1
- remove support for Python 3.7
- [CI] update micromamba set up
- [CI] GROMACS installation uninstalls mdanalysis HOT 3
- replace AutoMBAR with MBAR HOT 1
- update tests that follow old nose style
- support GROMACS 2022 and 2023
- dihedrals workflow violin plot hue order
- Suppress matplotlib or seaboarn incomplete figure output when using dihedrals workflow in Jupyter notebook
- Correct/Modify intersphinx mapping for workflows module docs
- add solvents kwarg to build_universe in mdpow.workflows.dihedrals HOT 1
- setting different temperature in MDP files leads to incorrect free energies HOT 2
- use black for unified formatting
- Simulation stages cannot be restarted in case of an error HOT 1
- Obscure TypeError when supplying unused kwargs to `Gsolv` HOT 1
- logger in mdpow prints out correlation time (g/2) as the statistical inefficiency (g)
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