Discussions

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  Negative Polar Solvation

  aprijal99 asked Jul 28, 2025 in Q&A · Unanswered

  

  

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  tleap failed

  ssagar61 started Jul 15, 2025 in General · Closed

  

  

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  Handling Negative Net Charge in RNA-Ligand Systems for MM-PBSA Calculations

  merveyuce asked May 27, 2025 in Q&A · Unanswered

  

  

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  extra _ on gmx_MMPBSA?

  pachequin1 asked May 18, 2025 in Q&A · Unanswered

  

  

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  Does gmx_MMPBSA support restarting from a checkpoint or restart file

  Salma2306 asked Apr 13, 2025 in Q&A · Closed · Unanswered

  

  

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  charmm topolgy question with MMPBSA

  Mikukub started Mar 22, 2025 in General

  

  

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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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  ERROR while Running

  Howpow88 started Jun 29, 2023 in General · Closed

  

  

  

  

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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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  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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