Skip to content

Issues: deGrootLab/pmx

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

21 Open 10 Closed
21 Open 10 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

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
ProTip! Mix and match filters to narrow down what you’re looking for.