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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]: Discovered a critical bug in gmx_mmpbsa! Inconsistent VDW and EEL Energies between FINAL_DECOMP_MMPBSA.csv and FINAL_RESULTS_MMPBSA.csv in gmx_mmpbsa
#569 opened Feb 18, 2025 by computationalchemboy
Delta G and Delta H out of range for mAb (Fc-parts) interacting with their receptor
#568 opened Feb 17, 2025 by Hehlen
[Bug-gmx_MMPBSA]: Not working For and showing ERROR
#567 opened Feb 12, 2025 by nayanmondal1337
8
[Bug-gmx_MMPBSA]: line minimizer aborted: step at upper bound 0.07719624
#566 opened Feb 11, 2025 by hanahg
[Bug-gmx_MMPBSA]: ERROR: Failed to build installable wheels for some pyproject.toml based projects (mpi4py)
#565 opened Feb 9, 2025 by hanahg
KeyError: 'delta' while running gmx_MMPBSA_ana
#564 opened Feb 1, 2025 by accibio
4
[Bug-gmx_MMPBSA]: Compilation warnings regarding regular expression
#562 opened Jan 21, 2025 by markus-meier74
3
[Question]: bad atom type: Pb and sander failed with prmtop COM.prmtop!
#556 opened Jan 3, 2025 by TuLingZb
4
[Bug-gmx_MMPBSA_ana]:
#552 opened Dec 8, 2024 by pankaj209h
1
[Bug-gmx_MMPBSA_ana]:
#548 opened Nov 20, 2024 by Jackshoulder
[Bug-gmx_MMPBSA]: The Topology's File Process Is Wrong bug Something isn't working
#541 opened Oct 18, 2024 by linjiahao962889027
1
[Bug-gmx_MMPBSA]: gmx_MMPBSA does not support water/ions molecules in any structure, but we found 2 molecules in the complex
#540 opened Oct 14, 2024 by yyf2626
3
[Bug-gmx_MMPBSA]: sander failed with prmtop COM.prmtop!
#537 opened Sep 23, 2024 by dxf320
9
[Bug-gmx_MMPBSA_ana]: Analysis with QH runs prevent GUI analysis
#535 opened Sep 17, 2024 by bdratch
1
[Bug-gmx_MMPBSA_ana]: Could not import PyQt5/PyQt6
#533 opened Aug 29, 2024 by mglgc
4
[Bug-gmx_MMPBSA]: failed with prmtop COM.prmtop!
#529 opened Aug 7, 2024 by Simon-dumplings
[Bug-gmx_MMPBSA]: teLeap Error
#524 opened Jul 25, 2024 by mkoiral
30
[Question]: Error: The complex, receptor, and ligand trajectories must be the same length. bug Something isn't working
#523 opened Jul 24, 2024 by alanrodriguez06
1
[Question]: GromacsError: Only 3-point vsite type 1 is supported
#522 opened Jul 22, 2024 by huaiaee
7
[Question]: unable to understand the results
#518 opened Jul 13, 2024 by suruchi-25
8
[Question]: I am not able to install gmxmmpbsa on ubuntu 2024.
#517 opened Jul 4, 2024 by AKR845
16
[Bug-gmx_MMPBSA_ana]:KeyError : "delta"
#516 opened Jun 25, 2024 by Arikite-netizen
3
[Bug-gmx_MMPBSA_ana]: can not open gmx_MMPBSA_ana
#513 opened Jun 14, 2024 by jackhu5
3
[Question]: Energy differences between WT and mutation
#507 opened Jun 3, 2024 by WoutVanEynde
3
[Question: Building Normal Complex Amber Topology Error
#505 opened May 24, 2024 by lvckyv
2
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