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How to use the forum
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0
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4181
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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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NPγT vs NPT for Unrestrained Membrane Equilibration Using the CHARMM36 Force Field
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1
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15
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August 7, 2026
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Segmentation fault during slow SMD pulling through a constricted pore
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5
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41
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August 7, 2026
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C-rescale barostat and simulated annealing
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4
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40
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August 6, 2026
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How to add salt？
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1
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33
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August 5, 2026
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Issue generating PFBS anion parameters with LigParGen
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2
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94
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August 5, 2026
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Z‑dimension of the box decreases
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3
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49
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August 5, 2026
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Use of the CRYST1 values in the DSSP calculation
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7
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82
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August 5, 2026
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HEAVY_H masses in the CHARMM36m GROMACS force field
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9
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110
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August 5, 2026
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Constructing core shell nanoparticle
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0
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21
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August 4, 2026
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Port LignAmb25 Force Field to GROMACS
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0
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35
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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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6085
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August 3, 2026
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Terminates abruptly /crashes
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0
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31
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August 2, 2026
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RTX 5070 Not Utilized
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3
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703
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August 1, 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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47
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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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54
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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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65
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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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21
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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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57
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July 28, 2026
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Parametrization of pyroglutamate
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2
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51
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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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75
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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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27
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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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52
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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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151
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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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525
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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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57
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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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45
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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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36
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July 23, 2026
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