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How to use the forum
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1
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4054
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October 28, 2020
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About the User discussions category
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0
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2093
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April 24, 2020
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Amber19SB and Amber14SB in old versions of Gromacs
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13
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100
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February 27, 2026
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Gromacs and cuda mismatch lead to job failure in cluster
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1
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6
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February 27, 2026
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Hydrogen mass repartitioning + multiple time step
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1
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11
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February 27, 2026
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How to calculate fluctuation dissipation constant (h)
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0
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12
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February 26, 2026
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Advice on Monitoring Passive Membrane Permeation via Unbiased MD
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2
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46
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February 25, 2026
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Calculation of Interaction energies
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3
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39
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February 25, 2026
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Ion Channel PMF calculation analysis
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0
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8
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February 24, 2026
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How can I remove a specific interaction?
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2
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22
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February 24, 2026
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Gromacs-CP2k energy minimization
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0
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15
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February 24, 2026
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Define ATP+mg in Amber forcefield
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0
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14
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February 23, 2026
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Tabulated non-bonded potentials
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12
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1104
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February 23, 2026
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Alchemical Free Energy calculation (dH/d\lambda) of a tabulated potential
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5
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112
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February 23, 2026
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GROMACS pdb2gmx Warning: Missing Atoms (H and O) in AlphaFold3-Derived TCR–pMHC Structure
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0
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8
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February 23, 2026
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Using tpic widom insertion in gromacs
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0
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9
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February 21, 2026
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CMake Error (missing OpenMP_CUDA_FLAGS) on Windows when building with CUDA
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10
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1151
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February 21, 2026
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Steered MD Simulation error
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19
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106
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February 19, 2026
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Discrete "Coulp.-recip" values for different conformations of the same system
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10
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43
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February 18, 2026
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Issue with Coarse-Grained Lipid Bilayer + Protein Simulation (Missing Frames After ~36 µs)
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0
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18
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February 18, 2026
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Confusion about -DNORMANG in define field of MDP file, where is this flag defined?
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2
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33
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February 18, 2026
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Equilibration not work
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0
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20
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February 17, 2026
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CGenFF ERROR - attype warning: unknown sulfur type (SD) not supported; skipped molecule
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2
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265
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February 16, 2026
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AWH vs Metadynamics
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1
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41
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February 16, 2026
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How to decide the production time in the free energy calculations?
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0
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10
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February 16, 2026
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Issue with orienting two monomers during dimer insertion in GoMARTINI membrane system
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0
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11
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February 13, 2026
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MD simulation of multichain dimer
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2
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32
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February 13, 2026
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Problem in using make_ndx to define index
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5
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39
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February 13, 2026
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Discussion on sugars as an osmolyte
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0
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13
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February 12, 2026
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Performance regression in 2025.4: suboptimal CUDA NBNxM kernel selection vs 2024.2
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7
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63
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February 12, 2026
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