PMX repeatability is very poor
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8
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289
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April 4, 2023
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Janssen Ligand tutorial: why no -H2Hpolar flag in atoms_to_morph.py?
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1
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265
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March 22, 2023
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AMBER99SB-ILDN warning alert
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3
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330
|
March 10, 2023
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Understanding the options of atom mapping and ligandHybrid
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57
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696
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February 23, 2023
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Oscillational period warning during tripeptide A2I forward simulation
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14
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618
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January 31, 2023
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Problem in using gentop
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12
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315
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January 20, 2023
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List index out of range when running pmx gentop
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2
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323
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December 29, 2022
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Bonds that rotated more than 30 degrees:
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1
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376
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November 3, 2022
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IndexError: list index out of range while preparing pdb file
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1
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435
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September 15, 2022
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Ligand topolgies for pmx
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5
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527
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September 1, 2022
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Pmx RBFE gives oddly large deltaG
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1
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386
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August 14, 2022
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PMX engineered resiude
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4
|
284
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July 18, 2022
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Pmx ABFE ligand only simulation set-up
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3
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478
|
July 18, 2022
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Using pmx genlib and hybrid topologies
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3
|
509
|
July 11, 2022
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PMX generating protein ligand simulation system with Charmm/cgenff forcefields
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1
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481
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June 14, 2022
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Free energy calculations error
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1
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1540
|
June 14, 2022
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Free Energy Calculation: State B has non-zero total charge: -1.000000
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1
|
404
|
June 14, 2022
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Free energy calculation with double system/single box simulation
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12
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531
|
March 30, 2022
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Error with Zn atom
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3
|
419
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March 29, 2022
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Problem with SS bridges - Bug?
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3
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327
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March 24, 2022
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Peptide Nucleic Acid Functionality
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2
|
425
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January 2, 2022
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Pmx - problems reproducing benchmarking from de Groot 2020
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2
|
673
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October 17, 2021
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Itp ligand file generation
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3
|
980
|
October 14, 2021
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A non-finite potential energy in non-equilibrium transition with pmx
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2
|
476
|
October 1, 2021
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Alchemical free energy calculations
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|
1
|
451
|
October 1, 2021
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LINCS error during Alchemical free energy calculation
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1
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555
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September 30, 2021
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Energy minimization of hybrid ligand
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2
|
569
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November 13, 2020
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Relative constraint deviation after LINCS
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6
|
2118
|
October 9, 2020
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Dual Topology Generator for Alchemical Pathways
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1
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820
|
October 9, 2020
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Installed - can't import _pmx as _p
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3
|
1020
|
July 4, 2020
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