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A series of performance benchmarks for MD Apps, including GROMACS
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17
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2384
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December 6, 2023
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Urgent help: System has non-zero total charge
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42
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1127
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July 15, 2023
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GROMACS hangs when run from python multiprocess
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22
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1173
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May 17, 2023
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Gromacs 2023.3 on Apple M3 chip
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14
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1011
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March 27, 2024
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Solvation Energy calculation
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34
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740
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December 21, 2023
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GROMACS SYCL for NVIDIA GPUs
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23
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831
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October 3, 2023
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GPU usage in FEP calculation
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28
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786
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August 15, 2023
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Constraining two water droplets at constant distance between their COMs using pull code
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33
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711
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May 9, 2023
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Why Fatal error: Unexpected cudaStreamQuery failure happend in gromacs2019?
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27
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726
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January 30, 2024
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Inserting a modified residue into a protein/DNA chain using pdb2gmx
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18
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778
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February 17, 2024
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MDRun randomly performs incredibly slowly (2ns/day) when it's usually achieving 300ns/day
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15
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688
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September 5, 2023
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Unable to build with cuFFTMp
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14
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759
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October 31, 2023
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"Segmentation fault", "std::bad_alloc" and "malloc(): invalid size" when running gmx hbond
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9
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679
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June 16, 2023
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Gromacs Developer Setup
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10
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763
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August 26, 2023
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Gmx mdrun is stuck at step=0
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12
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568
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September 18, 2023
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Gromacs on cloud GPU
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11
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616
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July 31, 2023
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Is there an especial force field for md simulation of biological systems without water molecules
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14
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564
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July 13, 2023
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Using AWH for bilayer permeability
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15
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567
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December 21, 2023
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Facing error while running cgenff_charmm2gmx.py @ GROMACS
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10
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570
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July 27, 2023
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Multinode GPU direct communication fails
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12
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637
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July 3, 2023
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Installation with GPU
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14
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393
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December 26, 2023
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Pulling seven reaction coordinates
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17
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455
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August 22, 2023
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Problem in umbrella sampling
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11
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511
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September 28, 2023
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Ozone molecular chemical bond breaking
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27
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366
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October 30, 2023
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Too high temperature after nvt
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13
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414
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June 14, 2023
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Failing energy minimization with 2023.2+gcc on apple silicon
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13
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446
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October 18, 2023
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All lipids defined as part of one molecule in topology
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10
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505
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July 4, 2023
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How can I pull 1 out of several molecules towards bilayer center
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13
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372
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September 29, 2023
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How to do MD simulation with 1 protein, 1 ligand, and 1 cofactor peptide
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12
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369
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November 23, 2023
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Difference observed in protein RMSD between different complexes but protein is same
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26
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231
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March 11, 2024
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"conserved energy" is not conserved
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9
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417
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May 31, 2023
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How to create an input for polymer in gromacs from its pdb file?
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16
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302
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March 14, 2024
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How to fix this error which says 59196 atoms are not part of any of the T-coupling group in MD simu
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9
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405
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July 17, 2023
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Extreme RAM consumption of an md simulation
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11
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358
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September 28, 2023
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Error in the REMD md run
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14
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296
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November 6, 2023
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Getting started with gromacs
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10
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337
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January 16, 2024
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The issue of slow tpr generation speed and slow running simulation speed of 15 million atoms system
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16
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302
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October 30, 2023
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Mdrun : An error occurred in MPI_Allreduce
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10
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317
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October 4, 2023
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Error while generating tpr files
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10
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380
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May 20, 2023
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Gmx2023 vacuum bubbles between membrane leaflets
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11
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358
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October 16, 2023
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How to extract a proper structure from the trajectory to restart simulation?
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10
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274
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December 24, 2023
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Mdrun Module of nvt Wrote Unusual pdb Files
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10
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366
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August 8, 2023
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Computational Electrophysiology index error
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15
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278
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January 16, 2024
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Grmacs_Drude
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14
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300
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December 15, 2023
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hipSYCL Error when running with multiple MPIs
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11
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314
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January 30, 2024
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Gmx fails to release GPU resources
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9
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403
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September 12, 2023
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Atom P in residue DA 90 was not found in rtp entry DA5 with 30 atoms while sorting atoms
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9
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307
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November 20, 2023
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Gromacs geometry setup
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15
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265
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February 5, 2024
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My proteins will jump over the box boundaries
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12
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226
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January 1, 2024
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Imposing restraints between protein and ligand
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10
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254
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January 23, 2024
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