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47 Open 85 Closed
47 Open 85 Closed
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Issues list

Help ----- PyAutoFEP: running "python analyze_results.py ..." gives internal error
#148 opened Dec 31, 2024 by Samuel-gwb
ValueError: Molecule doesn't match the core, when running prepare_dual_topology.py
#147 opened Nov 28, 2024 by zangsk
1
prepare_dual_topology.py --config_file=step2.ini
#145 opened Nov 1, 2024 by hexuhua69
Not printing any dVcoul/dl or dVvdw/dl in the md.log file
#144 opened Jul 23, 2024 by Ranjita-ACOG
Error while run analyze_results.py : IndexError: list index out of range
#143 opened Jun 22, 2024 by lihuishanghaitech
2
ModuleNotFoundError: No module named 'merge_topologies'
#140 opened May 9, 2024 by Teng-Dan
prepare_dual_topology.py --config_file=step2.ini issues
#139 opened Apr 2, 2024 by wenzeyu126553
1
Error in prepare_dual_topology.py while working on perturbation pose coordinates
#138 opened Mar 27, 2024 by dpetrov835
Query regarding prepare_dual_topology.py
#137 opened Mar 18, 2024 by saikat0003
Can anyone serve a former code?
#136 opened Mar 11, 2024 by Jiang-Lu-CAS
Tutorial error in the "water/nvt" process (nvt_grompp.log: Fatal error: Invalid atom number 3780 in indexfile)
#135 opened Mar 1, 2024 by Jiang-Lu-CAS
2
Can we assess that FEP has converged based on this graph?
#134 opened Feb 20, 2024 by 1200Caixia
1
Error in prepare_dual_topology.py
#133 opened Feb 4, 2024 by Arikite-netizen
Invalid atom number 3804 in indexfile
#131 opened Dec 18, 2023 by whe280
10
Error in command 'prepare_dual_topology.py'
#129 opened Nov 21, 2023 by gsaha322
1
how to add other ligands that do not require FEP calculations?
#128 opened Nov 17, 2023 by aw10279
1
Absolute rather than relative path in scripts
#127 opened Oct 30, 2023 by Moricant
1
Solvation Error
#126 opened Oct 18, 2023 by mudit-git
5
Unable to run script prepare_dual_topology.py
#125 opened Oct 10, 2023 by kong0706
1
Computer rebooted after prepare_dual_topology.py
#124 opened Oct 10, 2023 by kolmorgan
errors about prepare_dual_topology.py question Further information is requested
#123 opened Sep 27, 2023 by zh2417
@luancarvalhomartins
3
analyzing error using tutorial.tgz not_a_bug This doesn't seem to be a bug
#120 opened Sep 16, 2023 by Samuel-gwb
@luancarvalhomartins
3
Analyzing incomplete runs bug Something isn't working enhancement New feature or request
#118 opened Sep 11, 2023 by xy21hb
@luancarvalhomartins
4
Unable to generate dual topology files bug Something isn't working
#115 opened Aug 31, 2023 by pallavsen007
@luancarvalhomartins
9
Error in running runall.sh with GROMACS2021 more_info_needed More information is required to tackle the issue
#112 opened Aug 14, 2023 by camputchem
@luancarvalhomartins
12
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