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How to use the forum
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0
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4179
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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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2127
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April 24, 2020
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Use of the CRYST1 values in the DSSP calculation
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6
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52
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August 4, 2026
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Extend option in gmx convert-tpr
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12
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6077
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August 3, 2026
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Terminates abruptly /crashes
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0
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20
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August 2, 2026
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RTX 5070 Not Utilized
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3
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692
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August 1, 2026
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Z‑dimension of the box decreases
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2
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24
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August 1, 2026
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HEAVY_H masses in the CHARMM36m GROMACS force field
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8
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67
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July 31, 2026
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Correct protocol for generating independent replicas of a membrane-protein simulation.
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3
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28
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July 30, 2026
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PBC Box Failing to Expand to Input .gro File Parameters + Unwanted Position Restrained Protein
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2
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48
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July 30, 2026
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Advice on CGenFF penalty scores for a large, DFT-optimised molecule
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4
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46
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July 29, 2026
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Preprocessing error with CGenFF 5.0 topology: unsupported multiple CHARMM type-9 dihedral parameters
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0
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15
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July 29, 2026
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How create Charmm36 topology parameters for glycans
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2
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48
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July 28, 2026
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Parametrization of pyroglutamate
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2
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45
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July 28, 2026
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AWH convergence for a charged ligand permeating a bilayer
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5
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69
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July 28, 2026
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Trans to cis confirmation at NVT step
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0
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21
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July 28, 2026
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Regressiontests/complex tests fail with intelmpi GHROMACS build
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1
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50
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July 27, 2026
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How to simulate EDLC (Electrochemical Double Layer)?
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1
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145
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July 24, 2026
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Simulation of a dizinc metallo protein
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6
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519
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July 24, 2026
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When is trajectory preprocessing (whole/cluster/nojump/center) actually required for analysis?
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2
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56
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July 24, 2026
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Umbrella sampling simulation pulling towards periodic box using martini 3 forcefield
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3
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38
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July 23, 2026
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X2top not generating listed interactions correctly
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1
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37
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July 23, 2026
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Simulating an Infinite polymer across boundaries
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1
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32
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July 23, 2026
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"No default Per. Imp. Dih. types" when using amber14sb_parmbsc1_cufix force field
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0
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13
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July 21, 2026
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Gromacs for Windows on Arm Architecture for Copilot+PC
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2
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44
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July 20, 2026
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How to remove duplicate frames
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2
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34
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July 20, 2026
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Gmx order for unsaturated AII-Atom lipid chains
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3
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404
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July 18, 2026
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DNA and protein grouping for RMSD calculations
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0
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29
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July 17, 2026
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Low GROMACS Performance on RTX 5090 Workstation
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3
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113
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July 15, 2026
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Issue with ligand preparation in CGENFF
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0
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26
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July 15, 2026
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