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Frozen beads - no movements
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2
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21
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July 7, 2025
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Restraining Solvent Molecules Under an Ice Slab
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0
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12
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July 6, 2025
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Clarification on Iodide Parameters for CHARMM36 in GROMACS
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0
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18
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June 30, 2025
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Simulation with a 3 fs timestep
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0
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23
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June 30, 2025
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Help with Pulling Simulation Between Two Atoms
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1
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16
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June 27, 2025
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Gen_vel=no and continuation=false
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2
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152
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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
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1531
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June 23, 2025
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Membrane Equilibrium
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3
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21
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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
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10
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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
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72
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May 22, 2025
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Keeping Polymer Wrapped Around Nanodisc Using Flat-Bottom Restraint
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0
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6
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May 21, 2025
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ERROR 1 [file dd.itp, line 198]: No default Proper Dih. types
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0
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19
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May 19, 2025
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Fatal error: Residue 175 named GLU of a molecule in the input file was mapped to an entry in the top
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0
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11
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May 18, 2025
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Atom C1 not found in building block 1MET while combining tbp and trp
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0
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51
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May 18, 2025
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Need help minimising a backmapped system (I used backward method)
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0
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13
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May 12, 2025
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Density fit tutorial
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0
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17
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May 8, 2025
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Dear all, This .mdp file below is from an old tutorial. How would it look in the new version?
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2
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38
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April 30, 2025
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Lincs Warning-Alchemical free energy calculations
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0
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20
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April 24, 2025
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+++ assertion failed: i>0 serial of an atom cannot be zero
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3
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30
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April 23, 2025
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CGENFF not working
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1
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47
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April 20, 2025
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Topology for janus MoSSe
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0
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6
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April 14, 2025
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Cutoff-dependent deviations in free energy for force switching and potential shifting
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23
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214
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April 10, 2025
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1 particles communicated to PME rank 1 are more than 2/3 times the cut-off out of the domain decompo
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0
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10
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April 9, 2025
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AWH Error During Ligand-Membrane Pulling in Z-direction
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1
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30
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April 4, 2025
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Is the frame interval important for studying the membrane properties?
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1
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8
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April 3, 2025
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Issue with GROMACS Simulation : MDP file parameters and NVT equilibration
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4
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54
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March 31, 2025
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Apply constraints to desire molecules
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3
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29
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March 28, 2025
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Replacing old mdp entry 'verlet-buffer-drift' by 'verlet-buffer-tolerance' Replacing old mdp entry '
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1
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16
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March 28, 2025
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Dynamic POSRES_FC assignment in .mdp
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8
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44
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March 24, 2025
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LINCS error while performing pull simulations?
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17
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75
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March 18, 2025
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