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How does trjconv work
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4
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28
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September 6, 2024
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Protein with Ion cofactors
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1
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8
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September 6, 2024
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1. How to generate ligand(hetero group) .gro file .itp file and .prm file for Amber and OPLS force
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10
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1403
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September 6, 2024
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Gmx mdrun is stuck at step=0
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23
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864
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September 5, 2024
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Flat-bottomed position restraints on lipid
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0
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13
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September 5, 2024
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Timestep in gromacs
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4
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34
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September 5, 2024
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Charmm-gui lipid parameters appear different than those from pdb2gmx with the gromacs charmm port
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28
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1199
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September 5, 2024
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No default proper Dih. Types when forming ions.tpr
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2
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9
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September 5, 2024
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How can one keep the reference group fixed in an SMD simulation?
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2
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29
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September 5, 2024
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Fetal error in GROMACS
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14
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47
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September 4, 2024
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Performance optimization with PME GPU decomposition
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4
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37
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September 4, 2024
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Error when converting files between gromacs 2019.6 and gromacs 5.1.5
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5
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10
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September 4, 2024
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Topology files with packmol
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5
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304
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September 4, 2024
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Issue with Running GROMACS on a Protein Containing ATP
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4
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18
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September 4, 2024
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Automatically restart from checkpoint
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1
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10
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September 3, 2024
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cuFFT R2C execution failure - GROMACS 2024.3
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2
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17
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September 3, 2024
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Check the Forcefield of the electrolyte system EC:DEC:DMC 1 M LiPF6
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0
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8
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September 3, 2024
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The meaning of the md.log file in gromacs-plumed simulation and GPU usage is very low
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3
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13
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September 3, 2024
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Pull-coord1-geometry = direction vs pull-coord1-geometry = direction-periodic
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3
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27
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September 3, 2024
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Genconf straightening out lipids?
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1
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13
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September 3, 2024
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How to simulate protein with 2 ligands
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0
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14
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September 2, 2024
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New to Gromacs and C++
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14
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93
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September 2, 2024
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Shear viscosity calculation
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11
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115
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September 2, 2024
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Generating a topology file for multiple combined residues
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3
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13
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September 2, 2024
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Charged solute, thermodynamic integration, couple-intramol = yes
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0
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15
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September 1, 2024
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How to set mpi on gpu cluster
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3
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15
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September 1, 2024
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Command to run a replica exchange using GROMACS with MPI on my pc or how to set mpi?
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1
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9
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August 31, 2024
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Creating bilayer membrane
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4
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46
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August 31, 2024
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FEL to find starting structure for SMD
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2
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28
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August 30, 2024
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Bond type 6 and constraints=all-bonds
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3
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604
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August 30, 2024
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