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Pdb2gmx: Fatal error: Atom CA in residue ACE 1 was not found in rtp entry ACE
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4
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344
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May 15, 2024
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MD was done in desmond, using .gro file and .xtc file to generate .tpr file and .top file
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3
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414
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May 15, 2024
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Patching the plumed with gromacs2024.1
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3
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432
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May 15, 2024
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CP2K mdrun abort
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0
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118
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May 7, 2024
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Make check test fails on Gromacs2018
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3
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92
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May 15, 2024
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Pdb2gmx fatal error: residue naming
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5
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334
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May 14, 2024
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Can you give me the code of MD analysis?
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2
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140
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May 14, 2024
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How to solve this problem?
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11
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171
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May 14, 2024
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How to generate parallel runs with different initial velocites?
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16
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448
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May 14, 2024
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High concentration salt solution
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3
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542
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May 14, 2024
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Do the multiple .tpr files imply different inital velocities?
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2
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95
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May 14, 2024
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Gmx density error
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1
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113
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May 14, 2024
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Adding a number of small peptides to a box of lipid membrane and water (CHARMM-GUI output)
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3
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969
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May 13, 2024
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Understanding the struct t_iparams from GROMACS codebase
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2
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169
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May 13, 2024
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Error: Choice of MPI ranks
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2
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409
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May 13, 2024
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Gen_vel=no and continuation=false
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1
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141
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May 13, 2024
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NVT equilibration-PME ranks
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1
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134
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May 13, 2024
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How to calculate interfacial properties of a water-TCE system from the last 5ns of 20 ns MD run?
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2
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81
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May 13, 2024
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How to analysis the MD result?
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1
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140
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May 12, 2024
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To see progress of my simulation
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1
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129
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May 11, 2024
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Compare qm potentials with forcefield potential energy
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1
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85
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May 11, 2024
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Residue 'DOP' not found in residue topology database
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24
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442
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May 11, 2024
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GROMACS 2023.5 installation error when implementing PME decomposition（-DGMX_USE_CUFFTMP=ON)
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1
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217
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May 11, 2024
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hipSYCL Error when running with multiple MPIs
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12
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510
|
May 11, 2024
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Protein-protein free energy calculation
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1
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577
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May 11, 2024
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Extending Simulation on Super Computer
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4
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112
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May 11, 2024
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GROMACS 2024.2 patch release
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0
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127
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May 10, 2024
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GROMACS 2024.2 patch release available
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0
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223
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May 10, 2024
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Atomtype OW not found during grompp em
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2
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390
|
May 10, 2024
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I set the MD 10ns,and get 4 frames in the xtc file,is it normal?
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11
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301
|
May 10, 2024
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