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Pressure scaling more than 1%. This may mean your system is not yet equilibrated
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5
|
35
|
September 15, 2025
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Energy minimization with position restraints in charmm-gui mdp file
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5
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1210
|
September 13, 2025
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Comm-mode setting in applied field simulation in membrane-protein complex
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3
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38
|
September 9, 2025
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RMSD graph after protein protein md simulation
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4
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53
|
September 8, 2025
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Membrane artefacts when pulling membrane proteins together using Martini forcefield
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3
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21
|
September 4, 2025
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Assistance Needed: "Atomtype F not found" Error in GROMACS Minimization with TFE Solvent
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1
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12
|
September 3, 2025
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Unexplained calculation stalling during density fit
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2
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26
|
August 25, 2025
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Pressure decreasing after npt equilibration
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2
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38
|
August 14, 2025
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Maxwell distribution gen_t
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6
|
41
|
August 12, 2025
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Mdrun log file error Large VCM(group MEMB)
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1
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21
|
August 11, 2025
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Osmotic pressure simulations using the pull code
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6
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62
|
August 7, 2025
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Value too high for SFE (charmm-gui files)
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5
|
40
|
August 6, 2025
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Minimization of a membrane-peptide complex
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0
|
17
|
August 2, 2025
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How to read in an xyz vector from the .mdp file
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1
|
40
|
July 28, 2025
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Pressure Scaling more than 1% and volume fluctuations
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1
|
51
|
July 25, 2025
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Issues when equilibrating a membrane system with 2024.4 (not present in 2023.3)
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1
|
28
|
July 22, 2025
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Gen_vel=no and continuation=false
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3
|
189
|
July 22, 2025
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Homocysteine covalently bonded with a protein MD simulation how to perform
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0
|
29
|
July 21, 2025
|
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Computational Electrophysiology Setup with GROMACS (.mdp file)
|
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3
|
252
|
July 19, 2025
|
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Frozen beads - no movements
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2
|
28
|
July 7, 2025
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Restraining Solvent Molecules Under an Ice Slab
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0
|
27
|
July 6, 2025
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Clarification on Iodide Parameters for CHARMM36 in GROMACS
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0
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26
|
June 30, 2025
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Simulation with a 3 fs timestep
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0
|
30
|
June 30, 2025
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Help with Pulling Simulation Between Two Atoms
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1
|
20
|
June 27, 2025
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NOTE 1 [file NPT.mdp]: leapfrog does not yet support Nose-Hoover chains, nhchainlength reset to 1
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5
|
1564
|
June 23, 2025
|
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Membrane Equilibrium
|
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3
|
30
|
June 2, 2025
|
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PBC Box Failing to Expand to Input .gro File Parameters + Unwanted Position Restrained Protein
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0
|
12
|
May 26, 2025
|
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Mdrun crashes with some md parameter during NPT (gmx compiled for rocm,AdaptiveCPP)
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8
|
88
|
May 22, 2025
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Keeping Polymer Wrapped Around Nanodisc Using Flat-Bottom Restraint
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0
|
7
|
May 21, 2025
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ERROR 1 [file dd.itp, line 198]: No default Proper Dih. types
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0
|
22
|
May 19, 2025
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