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MobleyLab
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relative-solvation-paper
Paper on reproducibility of relative solvation free energies across packages
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Add references to what I added in last PR; edit whole thing
#94
davidlmobley
closed
6 years ago
1
addressing Rev.2 Q16
#93
gduarter
closed
6 years ago
0
Julien
#92
jmichel80
closed
6 years ago
0
Julien
#91
jmichel80
closed
6 years ago
0
[WIP] Address issues assigned to me
#90
davidlmobley
closed
6 years ago
3
Issue #82
#89
Steboss
closed
6 years ago
0
Issue #61 - MAE
#88
Steboss
closed
6 years ago
0
Correction of SI
#87
Steboss
closed
6 years ago
0
Issue #58 - Minimization
#86
Steboss
closed
6 years ago
0
unperturbed H bonds and 2 fs timestep
#85
Steboss
closed
6 years ago
0
Issue #32 -- Converted images to pdf to be correctly visualize
#84
Steboss
closed
6 years ago
1
Summary table for RAFE setup
#83
Steboss
closed
6 years ago
0
Reviewer 3-Q4: notational consistency and reference checking
#82
Steboss
closed
6 years ago
1
Reviewer 3-Q3: Absolute calculation robustness
#81
Steboss
closed
6 years ago
2
Reviewer 3-Q2: SOMD absolute calculations
#80
Steboss
closed
6 years ago
3
Reviewer 3-Q1: Efficiency and protocol consistency
#79
Steboss
closed
6 years ago
2
Reviewer 2-Q38: Overlap measures
#78
Steboss
closed
6 years ago
2
Reviewer 2-Q37: Clarify "general recommendations"
#77
Steboss
closed
6 years ago
2
Reviewer 2-Q36: Add input file links
#76
Steboss
closed
6 years ago
3
Reviewer 2-Q35: clean up SI and add more details
#75
Steboss
closed
6 years ago
1
Reviewer 2-Q34: Sig figs
#74
Steboss
closed
6 years ago
1
Reviewer 2-Q33: Terminology consistency
#73
Steboss
closed
6 years ago
1
Reviewer 2-Q33: Typo fix
#72
Steboss
closed
6 years ago
2
Reviewer 2-Q31: Wording fix
#71
Steboss
closed
6 years ago
1
Reviewer 2-Q30: Address "efficiency" language
#70
Steboss
closed
6 years ago
2
Reviewer 2-Q29: most efficient approach for GROMACS
#69
Steboss
closed
6 years ago
3
Reviewer 2-Q28: Absolute efficiency
#68
Steboss
closed
6 years ago
3
Reviewer 2-Q27: Methane and neopentane problems
#67
Steboss
closed
6 years ago
3
Reviewer 2-Q26: Section intros
#66
Steboss
closed
6 years ago
1
Reviewer 2-Q25: Uncertainties
#65
Steboss
closed
6 years ago
1
Reviewer 2-Q24: Clarify "recommended protocol"
#64
Steboss
closed
6 years ago
2
Reviewer 2-Q23: Move a reference/description to intro
#63
Steboss
closed
6 years ago
1
Reviewer 2-Q22: Add transition sentence(s)
#62
Steboss
closed
6 years ago
2
Reviewer 2-Q21: Define terms in equation
#61
Steboss
closed
6 years ago
3
Reviewer 2-Q20: sub-sampling needs description
#60
Steboss
closed
6 years ago
2
Reviewer 2-Q19: explain "suitable numerical integration method"
#59
Steboss
closed
6 years ago
1
Reviewer 2-Q18: Minimization
#58
Steboss
closed
6 years ago
5
Reviewer 2-Q17: GROMACS water constraints
#57
Steboss
closed
6 years ago
5
Reviewer 2-Q16: Protocol clarifications
#56
Steboss
closed
6 years ago
3
Reviewer 2-Q15: Protocol consistency
#55
Steboss
closed
6 years ago
2
Reviewer 2-Q14: Protocol consistency
#54
Steboss
closed
6 years ago
2
Reviewer 2-Q13: Protocol consistency
#53
Steboss
closed
6 years ago
2
Reviewer 2-Q12: NPT used?
#52
Steboss
closed
6 years ago
4
Reviewer 2-Q11: Constraints and timestep clarifications
#51
Steboss
closed
6 years ago
0
Reviewer 2-Q10: Clarify "perturbed group"
#50
Steboss
closed
6 years ago
2
Reviewer 2-Q9: Clarify gradient issues for AMBER
#49
Steboss
closed
6 years ago
3
Reviewer 2-Q8: Explain switched protocol
#48
Steboss
closed
6 years ago
2
Reviewer 2-Q7: Provide links to input files
#47
Steboss
closed
6 years ago
3
Reviewer 2-Q6: Fix wording
#46
Steboss
closed
6 years ago
1
Reviewer 2-Q5: Define PSSP softcore
#45
Steboss
closed
6 years ago
3
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