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15 Open 19 Closed
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Issues list

Charge in consistency between the files in gromacs_solvated.tar.gz and gromacs.tar.gz
#53 opened Nov 19, 2024 by dingye18
2
Is gromacs_energies available to download anywhere?
#52 opened Apr 4, 2023 by xiaowei-xie2
4
mobley_3323117 (sulfolane) has non-standard SMILES
#51 opened Dec 10, 2022 by jchodera
1
gromacs-mdp:with verlet lists rcoulomb!= rvdw is not supported
#49 opened Jun 16, 2021 by yuchen22
3
Sanitize SDF files
#48 opened Sep 10, 2020 by proteneer
Problems with processing some SMILES - omega returned error code 0
#47 opened May 14, 2020 by kadiliissaar
GAFF version
#44 opened Mar 29, 2018 by nhenriksen
5
Set up Travis-CI testing
#42 opened Jun 15, 2017 by davidlmobley
Make CHARMM input files via ParmEd
#35 opened Feb 20, 2017 by davidlmobley
Update column names to be more informative
#33 opened Feb 17, 2017 by jchodera
2
Flag molecules with possibly problematic tautomers (and investigate tautomers for them)?
#29 opened Jan 30, 2017 by davidlmobley
Protocol for generating solvated input files for various codes (AMBER, gromacs)
#22 opened Apr 17, 2015 by jchodera
1
Decide what additional data we want pulled from the source literature/what instructions to give
#18 opened Feb 17, 2015 by davidlmobley
Should SDF files contain other fields from database?
#14 opened Oct 31, 2014 by jchodera
2
Which database format should store primary data?
#9 opened Oct 18, 2014 by jchodera
2
ProTip! Updated in the last three days: updated:>2025-02-19.