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How to use CHARMM-GUI LBS Finder & Refiner output for GROMACS sim to hypothesize binding site
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0
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22
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April 21, 2026
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Peptide-protein MD sumulation
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0
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26
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April 21, 2026
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Scaling factor for surface tension in Reduced Units
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2
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35
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April 19, 2026
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'Two replicas have identical temperatures' error during REST2 simulation in GROMACS 2025"
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1
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28
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April 15, 2026
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Changes of default `nstpcouple` and `nsttcouple` from version 2022 to 2023
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35
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2419
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April 14, 2026
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Extreme performance loss with version 2026.1 on APUs
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10
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139
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April 13, 2026
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Would x3DNA/DSSR functionality built into Gromacs be useful?
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3
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66
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April 10, 2026
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CHARMMGUI Webserver Topologies to GROMACS
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3
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77
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April 9, 2026
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Martini AWH: Drug–polymer complex does not permeate membrane with position restraints; complex break
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0
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29
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April 9, 2026
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Help me in Viscosity Calculation using Growmacs
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1
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39
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April 8, 2026
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C-rescale vs Parrinello–Rahman in final NPT equilibration before protein–protein SMD (TCR–pMHC, ~1M
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1
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108
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April 8, 2026
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Simulating a protein or DNA with multiple ligands
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2
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55
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April 7, 2026
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Segmentation fault - pairdist
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1
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46
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April 7, 2026
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Obtaining parameters for ligands in a nanoparticle assembly
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0
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38
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April 5, 2026
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Virtual site creation
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0
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26
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April 5, 2026
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Modifying a Slurm .sh script towards a running a Checkpoint File Inquiry?
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0
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98
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April 4, 2026
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Install Gromacs using conda
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1
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125
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April 4, 2026
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GROMACS Command for Minimization, Equilibration, Production Runs from CHARMM README
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0
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43
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April 4, 2026
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Variation in different gromacs version
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2
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65
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April 2, 2026
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Viscosities from Green-Kubo and Einstein-relation not converging
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27
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2865
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April 2, 2026
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GROMACS 2024.2 cannot use RTX 5050 Laptop GPU under WSL
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1
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75
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April 1, 2026
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Multicomponent system
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1
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51
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April 1, 2026
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Charmm-gui lipid parameters appear different than those from pdb2gmx with the gromacs charmm port
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34
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1948
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April 1, 2026
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Simulation of polypropylene huntite melt!
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0
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12
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April 1, 2026
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Question about NB-LIB API in GROMACS 2026.1 – mismatch with manual examples
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5
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47
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April 1, 2026
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What is the exact command to run a (CHARMM-GUI) step6.1_equilibration.cpt Checkpoint File?
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2
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63
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March 31, 2026
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Abnormal dVremain/dl values in GROMACS 2025.0 with vdw-type=pme and free-energy
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3
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21
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March 31, 2026
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Calculation of Interaction energies
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5
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129
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March 30, 2026
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Problem using Position restraints for multiple groups
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2
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47
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March 30, 2026
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QM/MM with new CP2K 2026.1
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10
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145
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March 30, 2026
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