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How are ligands protonated? [question]

Status: Open.

#51 In IFMlab/ChemFlow;

· UnixJunkie opened on Mar 19, 2024

dockflow vina

Status: Open.

#50 In IFMlab/ChemFlow;

· AdrienCerdan opened on Jun 11, 2020

Antechamber cannot be run in parallel in the same folder.

bug

Status: Open.

#46 In IFMlab/ChemFlow;

· diegoenry opened on Jul 13, 2018

ScoreFlow MMGBSA in parallel on local computer.

improvement

Status: Open.

#45 In IFMlab/ChemFlow;

· diegoenry opened on Jul 13, 2018

[DockFlow] Flexibilize PostDock

Status: Open.

#44 In IFMlab/ChemFlow;

· diegoenry opened on Jul 13, 2018

Flexibilize MMGBSA Part 2: Post-processing.

improvement

Status: Open.

#43 In IFMlab/ChemFlow;

· diegoenry opened on Jul 12, 2018

Re-implement ChemFlow config file, start with ScoreFlow.

improvement

Status: Open.

#42 In IFMlab/ChemFlow;

· diegoenry opened on Jul 12, 2018

Flexibilize MM-GBSA calculation Part 1: Simulation.

improvement

Status: Open.

#41 In IFMlab/ChemFlow;

· diegoenry opened on Jul 12, 2018

--postdoc selections.

improvement

Status: Open.

#40 In IFMlab/ChemFlow;

· diegoenry opened on Jul 12, 2018

ChemFlow header

improvement

Status: Open.

#39 In IFMlab/ChemFlow;

· mcecchini75 opened on Jul 11, 2018

Review initial MOL2 creation (DockFlow, ScoreFlow, LigFlow)

bug

Status: Open.

#38 In IFMlab/ChemFlow;

· diegoenry opened on Jul 11, 2018

·  

Standardize

Optimize file I/O.

improvement

Status: Open.

#37 In IFMlab/ChemFlow;

· diegoenry opened on Jul 11, 2018

·  

Standardize