issues
search
luancarvalhomartins
/
PyAutoFEP
PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
166
stars
76
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
ValueError: Molecule doesn't match the core, when running prepare_dual_topology.py
#147
zangsk
opened
1 day ago
1
Support for CHARMMff/CGenFF
#146
cpayal
closed
1 week ago
1
prepare_dual_topology.py --config_file=step2.ini
#145
hexuhua69
opened
4 weeks ago
0
Not printing any dVcoul/dl or dVvdw/dl in the md.log file
#144
Ranjita-ACOG
opened
4 months ago
0
Error while run analyze_results.py : IndexError: list index out of range
#143
lihuishanghaitech
opened
5 months ago
2
Runing examples Generate Perturbation Map erros: ValueError: Molecule not found
#142
ninomiya829
closed
5 months ago
0
ModuleNotFoundError: No module named 'merge_topologies'
#140
Teng-Dan
opened
6 months ago
0
prepare_dual_topology.py --config_file=step2.ini issues
#139
wenzeyu126553
opened
8 months ago
1
Error in prepare_dual_topology.py while working on perturbation pose coordinates
#138
dpetrov835
opened
8 months ago
0
Query regarding prepare_dual_topology.py
#137
saikat0003
opened
8 months ago
0
Can anyone serve a former code?
#136
Jiang-Lu-CAS
opened
8 months ago
0
Tutorial error in the "water/nvt" process (nvt_grompp.log: Fatal error: Invalid atom number 3780 in indexfile)
#135
Jiang-Lu-CAS
opened
9 months ago
2
Can we assess that FEP has converged based on this graph?
#134
1200Caixia
opened
9 months ago
1
Error in prepare_dual_topology.py
#133
Arikite-netizen
opened
9 months ago
0
UnicodeDecodeErrorv when running prepare_dual_topology
#132
xrik
closed
11 months ago
1
Invalid atom number 3804 in indexfile
#131
whe280
opened
11 months ago
10
Error in command 'prepare_dual_topology.py'
#129
gsaha322
opened
1 year ago
1
how to add other ligands that do not require FEP calculations?
#128
aw10279
opened
1 year ago
1
Absolute rather than relative path in scripts
#127
Moricant
opened
1 year ago
1
Solvation Error
#126
mudit-git
opened
1 year ago
5
Unable to run script prepare_dual_topology.py
#125
kong0706
opened
1 year ago
1
Computer rebooted after prepare_dual_topology.py
#124
kolmorgan
opened
1 year ago
0
errors about prepare_dual_topology.py
#123
zh2417
opened
1 year ago
3
some questions about results
#121
zh2417
closed
1 year ago
1
analyzing error using tutorial.tgz
#120
Samuel-gwb
opened
1 year ago
3
mpirun mdrun fails with`There are not enough slots available`
#119
zh2417
closed
1 year ago
1
Analyzing incomplete runs
#118
xy21hb
opened
1 year ago
4
error about gmx
#117
zh2417
closed
1 year ago
1
Problems with using Cgenff topologies
#116
pallavsen007
closed
1 year ago
3
Unable to generate dual topology files
#115
pallavsen007
opened
1 year ago
9
Resolution of XTC Generation Issue in run.sh with 'echo' Command Enhancement
#114
AzraelXu
closed
10 months ago
8
add_ligand_to_solvated_receptor() got an unexpected keyword argument 'index_data' when pre_solvated=True
#113
AzraelXu
closed
1 year ago
26
Error in running runall.sh with GROMACS2021
#112
camputchem
opened
1 year ago
12
rename_res.sh not found
#111
futianfan
closed
1 year ago
2
`analyze_results.py` Segmentation fault
#110
xy21hb
opened
1 year ago
1
Mismatch Results
#108
xy21hb
closed
1 year ago
1
MD crashes
#107
VesperChen01
closed
1 year ago
5
analyze_results.py:578: FutureWarning: The frame.append method is deprecated and will be removed from pandas in a future version. Use pandas.concat instead. processed_u_nk = processed_u_nk.append(each_structure_block)
#106
xy21hb
closed
1 year ago
2
auto prepare top example
#105
xy21hb
opened
1 year ago
7
Parallelize equilibration using `gmx mdrun -multidir`
#104
luancarvalhomartins
opened
1 year ago
0
`analyze_results.py`: Could not find a path to connect nodes AAA and BBB. Cannot go on.
#102
Liaokang123456
closed
1 year ago
4
water leg broken
#101
xy21hb
closed
1 year ago
6
How to use pyautofep calculation when the ligand is peptide
#100
CPU-HORDB
closed
1 year ago
1
Failed to run gmx make_ndx. Error code 11
#99
camputchem
opened
1 year ago
2
mpirun vs nve dilemma
#98
xy21hb
closed
1 year ago
1
"There is no domain decomposition for XX ranks" when running nve equilibration.
#97
xy21hb
closed
1 year ago
4
Generate Perturbation Map Hanging
#96
hongsrich
opened
1 year ago
6
Using system loader (ie, a pre-solvated system) and pdb2gmx -ignh parameter
#95
Tiamo6174
closed
1 year ago
6
The FEP calculation results are very different when rest2 is started and when rest2 is not started.
#94
1200Caixia
closed
1 year ago
2
Core dumped when running the nve of runall.sh
#93
Layne-Huang
opened
1 year ago
7
Next