issues
search
Valdes-Tresanco-MS
/
gmx_MMPBSA
gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.
https://valdes-tresanco-ms.github.io/gmx_MMPBSA/
GNU General Public License v3.0
229
stars
66
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
[Question]: ERROR HELP
#549
mkoiral
opened
2 days ago
14
[Bug-gmx_MMPBSA_ana]:
#548
Jackshoulder
opened
3 days ago
0
[Question]: Impact of ionic strength in MMPBSA calculations
#547
andrersalgueiro
opened
1 week ago
5
[Question]: a question. When do Decomposition analysis, selected some residues, but gmx_MMPBSA_ana do not show all of them.
#545
guoshi22
opened
2 weeks ago
2
[Question]: running MMPBSA by gromos forcefield toplogy and gromacs 2023.2
#543
benyamin-moraditabar
closed
2 weeks ago
4
[Bug-gmx_MMPBSA]: The Topology's File Process Is Wrong
#541
linjiahao962889027
opened
1 month ago
1
[Bug-gmx_MMPBSA]: gmx_MMPBSA does not support water/ions molecules in any structure, but we found 2 molecules in the complex
#540
yyf2626
opened
1 month ago
3
[Question]: having index error with assigning chain ID.
#539
tjrong123
closed
1 month ago
3
[Bug-gmx_MMPBSA]: sander failed with prmtop COM.prmtop!
#537
dxf320
opened
2 months ago
9
[Question]: Which file was used to create index.ndx file for binding energay caluclation?
#536
Tangbbmc
closed
2 months ago
6
[Bug-gmx_MMPBSA_ana]: Analysis with QH runs prevent GUI analysis
#535
bdratch
opened
2 months ago
1
test
#534
Samuel-gwb
closed
2 months ago
0
[Bug-gmx_MMPBSA_ana]: Could not import PyQt5/PyQt6
#533
mglgc
opened
2 months ago
3
Update env.yml
#532
pritampanda15
closed
2 months ago
0
[Doc]: Alanine Scann issue
#531
julruiz72
closed
1 month ago
1
[Bug-gmx_MMPBSA]: Failed building wheel for pandas
#530
hubertrybka
closed
3 months ago
2
[Bug-gmx_MMPBSA]: failed with prmtop COM.prmtop!
#529
Simon-dumplings
opened
3 months ago
0
[Bug-gmx_MMPBSA]:
#528
JuuelHerza
closed
3 months ago
8
[Bug-gmx_MMPBSA]: ImportError with mpi4py
#526
jstump-1999
closed
3 months ago
4
[Bug-gmx_MMPBSA]: teLeap Error
#524
mkoiral
opened
4 months ago
30
[Question]: Error: The complex, receptor, and ligand trajectories must be the same length.
#523
alanrodriguez06
opened
4 months ago
1
[Question]: GromacsError: Only 3-point vsite type 1 is supported
#522
huaiaee
opened
4 months ago
7
[Questunable to get the decomposition result
#521
suruchi-25
closed
4 months ago
6
[Bug-gmx_MMPBSA]:
#520
suruchi-25
closed
4 months ago
2
[Issue-gmx_MMPBSA]: IndexError: list index out of range
#519
Ossmonde
closed
4 months ago
1
[Question]: unable to understand the results
#518
suruchi-25
opened
4 months ago
8
[Question]: I am not able to install gmxmmpbsa on ubuntu 2024.
#517
AKR845
opened
4 months ago
13
[Bug-gmx_MMPBSA_ana]:KeyError : "delta"
#516
Arikite-netizen
opened
5 months ago
1
Installing gmx_MMPBSA on HPC using AmberTools method
#515
ocampbel
closed
4 months ago
5
[Bug-gmx_MMPBSA]:
#514
suruchi-25
closed
4 months ago
4
[Bug-gmx_MMPBSA_ana]: can not open gmx_MMPBSA_ana
#513
jackhu5
opened
5 months ago
3
[Bug-gmx_MMPBSA]: PyQt6/QtGui.abi3.so: undefined symbol: _ZN5QFont11tagToStringEj, version Qt_6
#512
suruchi-25
closed
5 months ago
1
[Bug-gmx_MMPBSA]: Could not import PyQt5/PyQt6. gmx_MMPBSA_ana will be disabled until PyQt5/PyQt6 is installed
#511
suruchi-25
closed
5 months ago
1
[Bug-gmx_MMPBSA]: TypeError: string indices must be integers
#510
suruchi-25
closed
5 months ago
7
[Bug-gmx_MMPBSA]: gmx_MMPBSA: error: unrecognized arguments
#509
suruchi-25
closed
5 months ago
1
[Question]: Handling Protein-Ligand Complexes Embedded in Membranes with LPH Atoms
#508
huaiaee
closed
4 months ago
5
[Question]: Energy differences between WT and mutation
#507
WoutVanEynde
opened
5 months ago
3
[Question]: The results of multiple calculations are exactly the same
#506
chanchanchanchanchan
closed
4 months ago
9
[Question: Building Normal Complex Amber Topology Error
#505
lvckyv
opened
6 months ago
2
[Question]: TypeError in res2map When Running Protein-Ligand Binding Free Energy Calculations
#504
huaiaee
closed
5 months ago
7
[Question]: Facing trouble with mmpbsa sander and PB calculation for protein-ligand complex
#503
Rajath701
opened
6 months ago
13
[Question]: How to calculate the binding free energy of lipids membrane and peptide
#502
chanchanchanchanchan
closed
6 months ago
2
[Bug-gmx_MMPBSA]: gmx_MMPBSA does not support water/ions molecules in any structure
#501
Howpow88
opened
6 months ago
1
[Bug-gmx_MMPBSA]: IndexError: list index out of range
#500
RazzyChen
closed
6 months ago
3
IEEE_DIVIDE_BY_ZERO error
#499
LAndersen1
opened
6 months ago
3
[Question]: How to restart the PBSA/GBSA
#498
ssagar61
closed
6 months ago
1
[Bug-gmx_MMPBSA]: prmtop error
#496
overlord1647
opened
6 months ago
3
[Bug-gmx_MMPBSA]: mmbgsa fails at "Parsing results to output files..." stage
#495
morin-andrew
closed
6 months ago
10
Corrected _temp_top.top behaviour to accommodate asynchronous scenarios
#493
ale94mleon
closed
6 months ago
5
[Bug-gmx_MMPBSA]: Different version of Gromacs was incompatible with gmxMMPBSA
#492
yesyb
closed
6 months ago
1
Next