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Mis match bwtween the topol.top and solv.gro file
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13
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66
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March 19, 2023
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Energy minimization not happening
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6
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68
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March 14, 2023
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Cmap potentials in GROMACS 2019 and after
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9
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87
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March 3, 2023
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Error message
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2
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38
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February 26, 2023
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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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5
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505
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February 17, 2023
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Simulation Breaks the system (separates both the chains of the Antibody)
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9
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78
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February 16, 2023
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Relation between mdp file and gmx mdrun
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1
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32
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February 15, 2023
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Unknown cmap torsion
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4
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54
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February 10, 2023
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No default Bond types, U-B types and Proper Dih. types
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3
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91
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February 10, 2023
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Overriding Proper Dih. parameters
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2
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35
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January 28, 2023
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Syntax error - File UNL.itp, line 6 Last line read: '[ atomtypes ]' Invalid order for directive atom
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1
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65
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January 24, 2023
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Gmx grompp stops prematurely without errors
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1
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34
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January 17, 2023
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GROMACS Tutorial KAPL in DPCC
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0
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67
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January 16, 2023
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System has non-zero total charge: 0.000200 You are using a plain Coulomb cut-off, which might produc
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9
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152
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January 16, 2023
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Restrain initial structure during equilibration
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2
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40
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January 9, 2023
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How can I solve the problem: No default Proper Dih. types
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4
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69
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December 23, 2022
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How to construct the constant speed shear simulation?
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0
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60
|
December 23, 2022
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MPI_ABORT causes Open MPI to kill all MPI processes in gmx_mpi command
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5
|
775
|
December 12, 2022
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LINCS warning during energy minimizations
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7
|
246
|
December 10, 2022
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'[ atomtypes ]' Invalid order for directive atomtypes
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1
|
57
|
December 3, 2022
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Ionic crystal behaviour in Gromacs
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0
|
44
|
December 1, 2022
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Free energy perturbation for part of a molecule
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2
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103
|
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
|
1354
|
October 16, 2022
|
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GROMACS throwing errors on charmm GUI output
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0
|
99
|
October 12, 2022
|
|
How to generate topology files (topol.top) lipid and user defined molecule mixture MD simulation?
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5
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302
|
October 4, 2022
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Umbrella sampling grompp.cpp error
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2
|
131
|
September 29, 2022
|
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Error in grompp step
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|
1
|
107
|
September 21, 2022
|
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Grommp adding molecules?
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|
1
|
83
|
September 9, 2022
|
|
Fatal error: Invalid angle type 0
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2
|
153
|
September 7, 2022
|
|
Why load balancing is limited by minimum cell size in dimension X,Y,Z?
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1
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204
|
September 5, 2022
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