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MPI_ABORT causes Open MPI to kill all MPI processes in gmx_mpi command
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3
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71
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December 6, 2022
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'[ atomtypes ]' Invalid order for directive atomtypes
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1
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13
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December 3, 2022
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Ionic crystal behaviour in Gromacs
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0
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11
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December 1, 2022
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Free energy perturbation for part of a molecule
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2
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33
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November 17, 2022
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The largest distance between excluded atoms is 1.725 nm, which is larger than the cut-off distance
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11
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873
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October 16, 2022
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GROMACS throwing errors on charmm GUI output
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0
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48
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October 12, 2022
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How to generate topology files (topol.top) lipid and user defined molecule mixture MD simulation?
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5
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98
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October 4, 2022
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Umbrella sampling grompp.cpp error
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2
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66
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September 29, 2022
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Error in grompp step
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1
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55
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September 21, 2022
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Grommp adding molecules?
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1
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56
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September 9, 2022
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Fatal error: Invalid angle type 0
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2
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90
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September 7, 2022
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Why load balancing is limited by minimum cell size in dimension X,Y,Z?
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1
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120
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September 5, 2022
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Little to no movement or change in protein structure after 50ns MD
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2
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84
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September 2, 2022
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Error: No default Proper Dih. types
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1
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69
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August 16, 2022
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Which force field is preferable for the stochastic collision dynamics of Ionic compund?
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0
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65
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August 9, 2022
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Gas-phase MD simulations, switch off PME and Coulomb/Lennard-Jones cut-offs set to infinity
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8
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204
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August 4, 2022
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Gmx genion -s proteinions.tpr -o proteinions.gro -p protein.top -pname NA -nname CL -neutral
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4
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170
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July 21, 2022
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Number of coordinates did not match in coordinated file with the topology file
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11
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1966
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July 7, 2022
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Erorr in energy minimization
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3
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259
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June 25, 2022
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Very custom constraints issue
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2
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89
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June 3, 2022
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Energy min excluded atoms
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5
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529
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May 9, 2022
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Non-zero net charge at pdb2gmx leads to fatal error in grompp
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9
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259
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May 3, 2022
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An error related to grompp
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4
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227
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April 26, 2022
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Grompp with alternative ligands, adding to ff
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1
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126
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April 13, 2022
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Dih types error in ions adding steps in gromacs
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3
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129
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April 2, 2022
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Analysis of interaction between GOLD and protein
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1
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115
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March 31, 2022
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Invalid order for directive atomtypes (error)
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4
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624
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March 22, 2022
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An error while executing command : gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr
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4
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345
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March 6, 2022
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Why does not dihedral angle parameters generate for new molecules?
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8
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302
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February 24, 2022
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How do I handle "Invalid order for directive defaults" in Gromacs
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2
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99
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January 31, 2022
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