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21 Open 10 Closed
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Issues list

Issue with Handling Topology Files with Three Columns in ligand_alchemy.py
#50 opened Nov 20, 2024 by h28363231
1
Add --no-mass-change flag to atomMapping script
#49 opened Aug 20, 2024 by pbuslaev
Hydrogen mapping
#47 opened Jul 31, 2024 by pbuslaev
2
Repartitioning dummy atom hydrogen mass
#45 opened Mar 6, 2024 by DreamCykl
3
add special ions
#44 opened Mar 1, 2024 by Lyn-666
charmm36mut force field failed with Fatal error: Atom type ON2 (residue TPO) not found in atomtype database
#43 opened Jan 11, 2024 by Lyn-666
2
How to interpret wplots?
#42 opened Jan 9, 2024 by DreamCykl
1
the calculation of transitions between ligands with different total charges
#40 opened Nov 30, 2023 by hiro0426
2
AttributeError: module 'configparser' has no attribute 'SafeConfigParser'. Did you mean: 'RawConfigParser'?
#39 opened Nov 10, 2023 by JiangXu123
3
Confusion in [ dihedrals ] section in hybrid topology
#38 opened Oct 9, 2023 by wagleswapnil
3
Is it possible to run non-equilibrium FEP from pre-equilibrated end points?
#37 opened Jul 7, 2023 by DreamCykl
4
Request to add branch
#36 opened Jun 1, 2023 by woefulblock401
develop branch - Multiple indentation errors
#26 opened Aug 2, 2022 by mdpoleto
Error with Zn atom
#23 opened Mar 25, 2022 by almeida85
1
Error in atom.py
#19 opened Oct 1, 2021 by etiur
Python 3 error loading pickle
#18 opened Oct 1, 2021 by cescgina
Which license? LGPL or GPL?
#17 opened Sep 28, 2021 by stain
option to generate whole DNA/RNA library develop_branch issue specific to the develop branch enhancement
#8 opened Jun 13, 2018 by matteoaldeghi
@matteoaldeghi
add script to test ff libraries develop_branch issue specific to the develop branch enhancement
#7 opened Apr 25, 2018 by matteoaldeghi
py3 compatibility develop_branch issue specific to the develop branch
#6 opened Apr 12, 2018 by matteoaldeghi
@matteoaldeghi
2
ff libraries in develop are unchecked/untested (and likely problematic) develop_branch issue specific to the develop branch
#5 opened Apr 12, 2018 by matteoaldeghi
1
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