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Cannot run short-ranged nonbonded interactions on a GPU because no GPU is detected
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9
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320
|
November 27, 2023
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Issue of High Potential Energy on Running Minimization
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9
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296
|
February 1, 2024
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Double precision mdrun fails when requesting more than single precision in .xtc output
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9
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298
|
May 29, 2023
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AWH very large free energy barriers
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13
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246
|
December 18, 2023
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Residue 'DOP' not found in residue topology database
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24
|
157
|
May 11, 2024
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Error while using position restarints in MD run
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35
|
143
|
May 20, 2024
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QM/MM - Gromacs+CP2K ERROR
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9
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277
|
December 1, 2023
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Curious large force problem in path MD implementation with DD
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17
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174
|
January 24, 2024
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Gmx mdrun for minimization is not starting Gromacs 2024
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18
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177
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March 11, 2024
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Too long delay for .tpr loading
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9
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279
|
May 24, 2023
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Biphasic tutorial
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21
|
176
|
April 24, 2024
|
|
Why is coulomb SR energy different sign using different forcefields?
|
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13
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195
|
April 11, 2024
|
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Error in Energy minimization
|
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13
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181
|
April 13, 2024
|
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Problem with predefined cavity location in tpic
|
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14
|
199
|
June 9, 2023
|
|
Acetone Solvent Box Simulation
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12
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201
|
April 11, 2024
|
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Energy minimization of a non orthorhombic surface
|
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12
|
179
|
April 9, 2024
|
|
Poor performance of simulation with Colvars module in GROMACS 2024.1 beta
|
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12
|
215
|
January 26, 2024
|
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Overriding default CHARMM parameters for 1-4 interactions
|
|
11
|
183
|
February 9, 2024
|
|
Gromacs trajectory different when using mmgbsa
|
|
10
|
190
|
April 10, 2024
|
|
Some water molecules are missing
|
|
10
|
220
|
November 6, 2023
|
|
Forecfield incorporation in gromacs
|
|
10
|
197
|
April 3, 2024
|
|
MSD differs when processing the same trajectory using command gmx_mpi msd
|
|
9
|
161
|
March 1, 2024
|
|
Unable to Download Older Versions
|
|
11
|
150
|
March 8, 2024
|
|
Temperature change
|
|
9
|
174
|
April 27, 2024
|
|
Questions about some LJ parameters in charmm36 ff
|
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9
|
154
|
February 2, 2024
|
|
About the water molecules
|
|
14
|
125
|
April 15, 2024
|
|
How to pull ligand in negative/opposite direction of axis?
|
|
22
|
114
|
May 14, 2024
|
|
Dumps in protein_lig of RMSD after MD Simulations
|
|
11
|
137
|
February 17, 2024
|
|
Problems in PMF curve of AquaporinZ after umbrella sampling
|
|
15
|
152
|
May 15, 2024
|
|
Molecular dynamics simulation for PHosphorene sheet
|
|
9
|
134
|
February 28, 2024
|
|
Weird visuals after final mdrun of system . Weird lines in place of the actual system
|
|
11
|
100
|
March 23, 2024
|
|
Why do the results of NPT dynamics change so much with the heating rate?
|
|
11
|
104
|
March 11, 2024
|
|
GROMOS96 43a1 force field for ligand topology
|
|
10
|
97
|
March 14, 2024
|
|
How to read the dssp.dat file gmx 2023.1
|
|
15
|
83
|
May 8, 2024
|
|
How to generate parallel runs with different initial velocites?
|
|
16
|
91
|
May 14, 2024
|
|
Bulding an itp and gro file
|
|
10
|
73
|
May 8, 2024
|
|
How to solve this problem?
|
|
11
|
69
|
May 14, 2024
|
|
I set the MD 10ns,and get 4 frames in the xtc file,is it normal?
|
|
11
|
56
|
May 10, 2024
|
|
How can I calculate the number of atoms and the size of the simulation box for the MD simulation?
|
|
9
|
58
|
May 9, 2024
|
|
Problem in frame-*_run-umbrella.sh
|
|
9
|
78
|
May 1, 2024
|
|
New GROMACS tutorials
|
|
0
|
686
|
July 28, 2023
|
|
GROMACS 2023.2 patch release available
|
|
1
|
461
|
July 12, 2023
|
|
Mdp parameters for non-bonded interaction using the AMBER force field
|
|
7
|
2876
|
December 16, 2023
|
|
GROMACS 2023.3 patch release
|
|
0
|
213
|
October 19, 2023
|
|
Segmentation fault - core dumped
|
|
8
|
1812
|
September 11, 2023
|
|
GROMACS get stuck AMD GPU
|
|
8
|
903
|
June 25, 2023
|
|
Definition of terms listed by gmx-energy
|
|
4
|
749
|
July 31, 2023
|
|
MPI Installation FindCUDA CMake warning
|
|
5
|
1078
|
September 12, 2023
|
|
Compiling error fir GROMACS 2023.1 with GPU CUDA at libcudart.so.11.0
|
|
6
|
1055
|
June 26, 2023
|
|
Cuda error with gromacs 2023.3 (CUDA error #700 an illegal memory access)
|
|
5
|
1020
|
November 20, 2023
|