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Erroneous nitrates in SDF files

Status: Open.

#55 In MobleyLab/FreeSolv;

· IAlibay opened on Jul 1, 2025

Potential issues with the experimental hydration free energies for mobley_4850657 (methanesulfonyl chloride) and mobley_9201263 (methyl methanesulfonate)?

Status: Open.

#54 In MobleyLab/FreeSolv;

· xiaowei-xie2 opened on Jun 12, 2025

Charge in consistency between the files in gromacs_solvated.tar.gz and gromacs.tar.gz

Status: Open.

#53 In MobleyLab/FreeSolv;

· dingye18 opened on Nov 19, 2024

Is gromacs_energies available to download anywhere?

Status: Open.

#52 In MobleyLab/FreeSolv;

· xiaowei-xie2 opened on Apr 4, 2023

mobley_3323117 (sulfolane) has non-standard SMILES

Status: Open.

#51 In MobleyLab/FreeSolv;

· jchodera opened on Dec 10, 2022

gromacs-mdp:with verlet lists rcoulomb!= rvdw is not supported

Status: Open.

#49 In MobleyLab/FreeSolv;

· yuchen22 opened on Jun 16, 2021

Sanitize SDF files

Status: Open.

#48 In MobleyLab/FreeSolv;

· proteneer opened on Sep 10, 2020

Problems with processing some SMILES - omega returned error code 0

Status: Open.

#47 In MobleyLab/FreeSolv;

· kadiliissaar opened on May 14, 2020

GAFF version

Status: Open.

#44 In MobleyLab/FreeSolv;

· nhenriksen opened on Mar 29, 2018

Set up Travis-CI testing

Status: Open.

#42 In MobleyLab/FreeSolv;

· davidlmobley opened on Jun 15, 2017

Make CHARMM input files via ParmEd

Status: Open.

#35 In MobleyLab/FreeSolv;

· davidlmobley opened on Feb 20, 2017

Update column names to be more informative

Status: Open.

#33 In MobleyLab/FreeSolv;

· jchodera opened on Feb 17, 2017