Discussions

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  Error with gmx_MMPBSA

  Zaiabari started Jan 7, 2025 in General

  

  

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  selection syntax

  Jameel9 asked Dec 18, 2024 in Q&A · Unanswered

  

  

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  GMX_MMPBSA decomposition error

  Mary-shrmi asked Jan 7, 2025 in Q&A · Unanswered

  

  

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  Gmx_mmpbsa_ana pyqt5/pyqt6 error

  Mary-shrmi asked Jan 7, 2025 in Q&A · Answered

  

  

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  Multiprocessing

  ivandatasci started Jan 16, 2025 in General

  

  

  

  

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  gmx editconf failed when querying com_traj.xtc

  afwer1231 started Jul 5, 2023 in General

  

  

  

  

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  setting mmpbsa input file for trajectories calulated with Charmm36 Force Field

  Hehlen started Jan 9, 2025 in General

  

  

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  When do Decomposition analysis, selected some residues, but gmx_MMPBSA_ana do not show all of them.

  guoshi22 asked Nov 7, 2024 in Q&A · Unanswered

  

  

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  Supporting gmx_MMPBSA & xBFreE: Non-intrusive Ads on the Documentation

  Valdes-Tresanco-MS started Nov 7, 2024 in Polls

  

  

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  Defining groups.

  ivandatasci started Oct 30, 2024 in General

  

  

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  Accuracy of gmx_MMPBSA when grabbing interval frames from a GROMACS simulation

  alanjchang asked Sep 26, 2024 in Q&A · Unanswered

  

  

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  Can gmx_MMPBSA output data at preset intervals of a certain number of frames?

  alanjchang asked Aug 1, 2024 in Q&A · Unanswered

  

  

  

  

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  Computing Binding Free Energy Approach

  josephDeluna asked Apr 15, 2024 in Q&A · Unanswered

  

  

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  MMPBSA Prot_Prot

  AbdelmoujoudFaris started May 3, 2024 in General

  

  

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  BindingEnergy correlation with Temperature

  DamianoBuratto asked May 8, 2024 in Q&A · Unanswered

  

  

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  Performance Issues with MMPBSA and MMGBSA Calculations on Multi-Core CPUs

  aprijal99 asked Jul 27, 2024 in Q&A · Answered

  

  

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  Can I use dielectric constants specific to the type of residue with gmx_MMPBSA?

  narubi2 asked Mar 19, 2024 in Q&A · Answered

  

  

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  Verification of Free Energy Results

  alanjchang started Mar 5, 2024 in General

  

  

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  MMPBSA——index error: list index out of range

  sf-polaris asked Dec 21, 2023 in Q&A · Unanswered

  

  

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  ValueError: cannot reshape array of size 33579 into shape

  sf-polaris asked Dec 20, 2023 in Q&A · Unanswered

  

  

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  the SD and SEM of the gmx_MMPBSA

  sf-polaris asked Dec 9, 2023 in Q&A · Unanswered

  

  

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  Results for the examples provided (SARS-CoV-2 main protease)

  Shubhangi1397 started Dec 6, 2023 in General

  

  

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  gmxmmpbsa valueerror: too many values to unpack (expected 2)

  mohammedGamila asked Nov 29, 2023 in Q&A · Answered

  

  

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  how to set gmx_MMPBSA parameter of mctrdz

  sf-polaris asked Nov 29, 2023 in Q&A · Answered

  

  

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  utils.py throws an error on res2map stating string indices must be integer for e in value ['num']

  reshugupt1 asked Jul 29, 2023 in Q&A · Unanswered

  

  

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