Discussions

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  ERROR while Running

  Howpow88 started Jun 29, 2023 in General · Closed

  

  

  

  

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  BindingEnergy correlation with Temperature

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

  

  

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  MMPBSA Prot_Prot

  AbdelmoujoudFaris started May 3, 2024 in General

  

  

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  Does gmx_MMPBSA support non-natrual amino acids like 'SEP', 'TPO', 'PTR' and terminus patch (NT2)

  narubi2 asked Apr 24, 2024 in Q&A · Closed · Answered

  

  

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  Computing Binding Free Energy Approach

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

  

  

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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 · Unanswered

  

  

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  Verification of Free Energy Results

  alanjchang started Mar 5, 2024 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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  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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  energy of decomposition about protein-ligand system

  sf-polaris asked Nov 24, 2023 in Q&A · Answered

  

  

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  Can not run gmx_MMPBSA software?

  limeiling-r asked Sep 6, 2023 in Q&A · Unanswered

  

  

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  New features [poll]

  Valdes-Tresanco-MS started Jun 15, 2021 in Ideas

  

  

  

  

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  Error while running gmx_MMPBSA

  drbipinraj started May 31, 2023 in General

  

  

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  ERROR matplotlib.backends.backend_qtagg

  moimaian asked May 27, 2023 in Q&A · Answered

  

  

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  MMPBSA_Error: Could not find necessary program [ GROMACS ]

  cnrahul asked Feb 23, 2023 in Q&A · Unanswered

  

  

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  installed gmxmmpbsa

  AbdelmoujoudFaris started Feb 22, 2023 in General · Closed

  

  

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  Inquiry about pure MM calculation (without PB, GB or 3D-RISM)

  srdjan125 asked Dec 6, 2022 in Q&A · Closed · Answered

  

  

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  Inquiry about entropy calculation

  Chengeng-Yang started Sep 20, 2022 in General

  

  

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  mmpbsa.in file

  itszomarquez asked May 26, 2022 in Q&A · Closed · Answered

  

  

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