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Understanding the options of atom mapping and ligandHybrid
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57
|
554
|
February 23, 2023
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Oscillational period warning during tripeptide A2I forward simulation
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14
|
520
|
January 31, 2023
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Problem in using gentop
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12
|
249
|
January 20, 2023
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List index out of range when running pmx gentop
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2
|
235
|
December 29, 2022
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Bonds that rotated more than 30 degrees:
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1
|
298
|
November 3, 2022
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IndexError: list index out of range while preparing pdb file
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1
|
375
|
September 15, 2022
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Ligand topolgies for pmx
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5
|
453
|
September 1, 2022
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Pmx RBFE gives oddly large deltaG
|
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1
|
317
|
August 14, 2022
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PMX engineered resiude
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4
|
254
|
July 18, 2022
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Pmx ABFE ligand only simulation set-up
|
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3
|
395
|
July 18, 2022
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Using pmx genlib and hybrid topologies
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3
|
446
|
July 11, 2022
|
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PMX generating protein ligand simulation system with Charmm/cgenff forcefields
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1
|
407
|
June 14, 2022
|
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Free energy calculations error
|
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1
|
1376
|
June 14, 2022
|
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Free Energy Calculation: State B has non-zero total charge: -1.000000
|
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1
|
348
|
June 14, 2022
|
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Free energy calculation with double system/single box simulation
|
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12
|
471
|
March 30, 2022
|
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Error with Zn atom
|
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3
|
369
|
March 29, 2022
|
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Problem with SS bridges - Bug?
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3
|
299
|
March 24, 2022
|
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Peptide Nucleic Acid Functionality
|
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2
|
392
|
January 2, 2022
|
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Pmx - problems reproducing benchmarking from de Groot 2020
|
|
2
|
580
|
October 17, 2021
|
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Itp ligand file generation
|
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3
|
911
|
October 14, 2021
|
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A non-finite potential energy in non-equilibrium transition with pmx
|
|
2
|
429
|
October 1, 2021
|
|
Alchemical free energy calculations
|
|
1
|
423
|
October 1, 2021
|
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LINCS error during Alchemical free energy calculation
|
|
1
|
495
|
September 30, 2021
|
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Energy minimization of hybrid ligand
|
|
2
|
527
|
November 13, 2020
|
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Relative constraint deviation after LINCS
|
|
6
|
1968
|
October 9, 2020
|
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Dual Topology Generator for Alchemical Pathways
|
|
1
|
779
|
October 9, 2020
|
|
Installed - can't import _pmx as _p
|
|
3
|
958
|
July 4, 2020
|
|
Follow-Up from Webinar: Mutation free energy calculations with pmx
|
|
0
|
1481
|
June 10, 2016
|