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Issues: Valdes-Tresanco-MS/gmx_MMPBSA

Financial and support
#477 opened Mar 28, 2024 by Valdes-Tresanco-MS
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Issues list

[Bug-gmx_MMPBSA]: PyQt6/QtGui.abi3.so: undefined symbol: _ZN5QFont11tagToStringEj, version Qt_6
#512 opened Jun 8, 2024 by suruchi-25
[Question]: Handling Protein-Ligand Complexes Embedded in Membranes with LPH Atoms
#508 opened Jun 5, 2024 by huaiaee
5
[Question]: Energy differences between WT and mutation
#507 opened Jun 3, 2024 by WoutVanEynde
2
[Question]: The results of multiple calculations are exactly the same
#506 opened Jun 3, 2024 by chanchanchanchanchan
9
[Question: Building Normal Complex Amber Topology Error
#505 opened May 24, 2024 by lvckyv
2
[Question]: Facing trouble with mmpbsa sander and PB calculation for protein-ligand complex
#503 opened May 23, 2024 by Rajath701
13
[Bug-gmx_MMPBSA]: gmx_MMPBSA does not support water/ions molecules in any structure
#501 opened May 19, 2024 by Howpow88
1
IEEE_DIVIDE_BY_ZERO error
#499 opened May 17, 2024 by LAndersen1
3
[Bug-gmx_MMPBSA]: prmtop error
#496 opened May 6, 2024 by overlord1647
3
[Bug-gmx_MMPBSA_ana]:
#491 opened Apr 25, 2024 by snehachem
1
[Bug-gmx_MMPBSA]: gmx_MMPBSA does not support water/ions molecules in any structure, but we found 113 molecules in the complex
#483 opened Apr 15, 2024 by Premanandabasak
6
[Bug-gmx_MMPBSA]: The complex index has fewer atoms than the topology. Please check that the files are consistent.
#479 opened Apr 4, 2024 by ChenHiuhong1
17
Financial and support announcement
#477 opened Mar 28, 2024 by Valdes-Tresanco-MS
[Bug-gmx_MMPBSA]: cpptraj generate empty mdcrd bug Something isn't working
#475 opened Mar 21, 2024 by jsjyhzy
1
[Bug-gmx_MMPBSA_ana]: pandas._config.config.OptionError: "No such keys(s): 'mode.use_inf_as_null'"
#468 opened Mar 7, 2024 by camattelaer
3
[ENH]: Support for QM/MM simulations with QUICK enhancement New feature or request xbfree Is or will be implemented in xbfree
#458 opened Feb 4, 2024 by marioernestovaldes
[ENH]: qm atom mask selection enhancement New feature or request
#454 opened Jan 17, 2024 by camattelaer
@marioernestovaldes
11
[Question]: positive ΔG binding
#453 opened Jan 15, 2024 by niloufar1993
3
Install gmx_MMPBSA in HPC
#448 opened Jan 4, 2024 by yuqingxiong96
@Valdes-Tresanco-MS
2
[Question]: Why is my △TOTAL positive?
#442 opened Dec 18, 2023 by yuqingxiong96
10
[Question]: My molecule has two parts, A and B. I want to calculate the interaction between AB, but I don't want to consider the AB interaction within the same molecule. What should I do
#438 opened Dec 4, 2023 by kkivg
2
[Bug-gmx_MMPBSA_ana]: qt.qpa.plugin: Could not load the Qt platform plugin "xcb" in "" even though it was found
#432 opened Nov 16, 2023 by WANJIAL
1
[ENH]: Decomp option to show only ligand-receptor interactions enhancement New feature or request
#426 opened Oct 16, 2023 by wrmartin
1
[Bug-gmx_MMPBSA]: pip install broken due to pandas pin
#419 opened Sep 27, 2023 by pgbarletta
gmx editconf failed when querying ./com_traj.xtc in conda environment
#406 opened Aug 25, 2023 by kolmorgan
22
ProTip! What’s not been updated in a month: updated:<2024-05-10.