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Small questions about covalent bound ligand
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19
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1258
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June 5, 2025
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A patched or uneven lipid bilayer Symmetric membrane after minimisation (Fmax<100)
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9
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1192
|
January 28, 2025
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Gromacs 2024.2 giving weird result!
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9
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748
|
January 29, 2025
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Using GROMACS on the DGX B200
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13
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595
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August 11, 2025
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Problems installing gromacs 2025.2 on AMD 9070XT GPU with HIP
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21
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365
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October 21, 2025
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Umbrella-sampling setup of molecule permeation through interface surfactant membrane
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20
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322
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June 4, 2025
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Ligand leaving binding pocket
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15
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278
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March 23, 2025
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Modifying CHARMM GUI files to work with OPC water model and CHARMM36
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9
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335
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May 17, 2025
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Manual Calculation of Coulomb (SR) is inconsistent with Gromacs
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14
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217
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March 20, 2025
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LINCS error while performing pull simulations?
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17
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127
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March 18, 2025
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SMD Pulling of DNA Toward Asymmetric Bilayer
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18
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208
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May 17, 2025
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How renumber my gro file after removing one residue?
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10
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216
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March 6, 2025
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Unusual aggregation of gas molecules
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12
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207
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May 4, 2025
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There are inconsistent shifts over periodic boundaries in a molecule type
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14
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171
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June 16, 2025
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Protein ns MD simulation and other times recommended inquiry?
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18
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196
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September 27, 2025
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How to setup protein-ligand simulation using CHARMM-GUI for ligand preparation
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9
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178
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October 26, 2025
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Query in devoloping topology regarding
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20
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121
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March 18, 2025
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How does "-[no]correct (no)" flag works in gmx potential tool?
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10
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165
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March 28, 2025
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Creating .cpt file
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16
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114
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October 4, 2025
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Virtual_sites
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13
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134
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December 6, 2025
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Using minimum distance for umbrella sampling
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11
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132
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June 5, 2025
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Segmentation fault in MARTINI 2.2 with pulling
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16
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93
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February 12, 2025
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Build issue on cray-system (Gromacs 2025.0)-multiple static assertion issues
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10
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139
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March 30, 2025
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Umbrella Sampling - Incomplete WHAM Analysis
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12
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128
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October 22, 2025
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Discrepancy in Tripeptide Aggregation Behavior Between GROMACS 2020.1 and 2023.3
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20
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148
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September 15, 2025
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How to access velocity information in a custom ForceProvider module (without modifying `mdrun`)
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10
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105
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June 4, 2025
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Fatal error: Cannot run short-ranged nonbonded interactions on a GPU because no GPU is detected
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11
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128
|
April 9, 2025
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Viscosity of a liquid from deform
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10
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118
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November 5, 2025
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GPU support: disabled! Any simple solution?
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15
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88
|
November 13, 2025
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Grompp handling bonded potentials
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14
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80
|
April 7, 2025
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Simulate the freezing of saline under an external electric field
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12
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90
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November 13, 2025
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Charm gui equilibration steps
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9
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92
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September 5, 2025
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Water chains growing out of MOF membrane (artefact?)
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9
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75
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October 20, 2025
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Potential bug/unexpected interaction between LINCS constraints and too skew box
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9
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86
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May 15, 2025
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Reproducing TIP4P/2005 water properties
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10
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95
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September 15, 2025
|
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System is distroted on applying dc electric filed
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13
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87
|
June 13, 2025
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GROMACS 2025.2 patch release available
|
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0
|
165
|
May 12, 2025
|
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Density-fit tutorial
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0
|
117
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March 21, 2025
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Error compiling gromacs 2025.0 with CUDA
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7
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1221
|
September 23, 2025
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CMake Error (missing OpenMP_CUDA_FLAGS) on Windows when building with CUDA
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7
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1012
|
September 28, 2025
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Optimizing CPU/GPU efficiency and performance in GROMACS simulations
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4
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1167
|
February 11, 2025
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Tip3p.gro download
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6
|
648
|
June 19, 2025
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GROMACS 2024.5 patch release available
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0
|
259
|
January 24, 2025
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GROMACS with PLUMED error
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6
|
486
|
February 19, 2025
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How to use the charmm36 force field parameters from CGenFF for ligand?
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2
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687
|
March 24, 2025
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GROMACS 2025.0 official release
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0
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189
|
February 11, 2025
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Please help me! Low GROMACS performance on RTX 5090
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7
|
387
|
December 14, 2025
|
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Default value of gen-vel option in gromacs MDP file
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5
|
377
|
January 17, 2025
|
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GROMACS 2025.1 patch release available
|
|
0
|
135
|
March 11, 2025
|
|
RTX 5070 Not Utilized
|
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2
|
434
|
April 30, 2025
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