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Issue while extracting pdb from trajectory
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2
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26
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January 22, 2025
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Hello all please help me for gromacs installation with cuda. I m getting following error
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13
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528
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January 3, 2025
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Position restraints missing when .itp is printed to .top
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2
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65
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January 21, 2025
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How to calculate water mediated interactions?
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3
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518
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January 21, 2025
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LINCS error in pmx hybrid structure
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0
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12
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January 21, 2025
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Continuation in mdp file for umbrella sampling
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2
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42
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January 21, 2025
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GROMACS 2025 release candidate
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0
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152
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January 21, 2025
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Building an unusual ligand from Scratch
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0
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19
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January 21, 2025
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Strange RMSF Graphs
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5
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78
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January 21, 2025
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Issue with pdb2gmx when peptide is capped
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4
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49
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January 21, 2025
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GROMACS Randomly Stuck in DGX A100
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6
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47
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January 21, 2025
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Charges and itp file
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0
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17
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January 21, 2025
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Initial energy for umbrella sampling plotting
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4
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24
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January 20, 2025
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Constraints Option with Flat-Bottom Position Restraints in mdp file
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2
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27
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January 20, 2025
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Combination rules or tabulated potentials?
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4
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506
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January 20, 2025
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What is the problem with gmx_mmpbsa atom number out of range error?
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1
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23
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January 20, 2025
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Boron nitride nanotube force field
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1
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201
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January 20, 2025
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Simulation time drastically slows down midway through
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4
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374
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January 19, 2025
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Missing Dihedral Types and Ion Addition Issue in GROMACS
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0
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12
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January 18, 2025
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Gmx msd standard library logic error
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1
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35
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January 18, 2025
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Oxygen atom of NADPH separate from molecule CHARMM36 FF
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4
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51
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January 18, 2025
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Generating top file for Zn bound water protein
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1
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12
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January 17, 2025
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Simple energy minimization of a PDB file, is that right?
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16
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165
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January 17, 2025
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Questions About CHARMM36 Parameters for DNA Systems
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2
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41
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January 17, 2025
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Inter chain hydrogen bond calculation
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2
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27
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January 17, 2025
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Help, adding PEG to my gro and top file-is not placed where it should be
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4
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48
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January 17, 2025
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Nanoparticle getting disintegrated in MD production after simulated annealing
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0
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23
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January 17, 2025
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Default value of gen-vel option in gromacs MDP file
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5
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282
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January 17, 2025
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How can I use Lennard-Jones and Buckingham Potential at the same time?
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2
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62
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January 17, 2025
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Defining position restraints in itp/mdp
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2
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72
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January 17, 2025
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