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Cannot run short-ranged nonbonded interactions on a GPU because no GPU is detected
|
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9
|
295
|
November 27, 2023
|
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The cut-off length is longer than half the shortest box vector or longer than the smallest box dia
|
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15
|
221
|
April 1, 2024
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Segmentration Fault and to small of a timestep problem from a Amber built system
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17
|
215
|
February 27, 2024
|
|
Issue of High Potential Energy on Running Minimization
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9
|
268
|
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
|
285
|
May 29, 2023
|
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AWH very large free energy barriers
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13
|
236
|
December 18, 2023
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QM/MM - Gromacs+CP2K ERROR
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9
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259
|
December 1, 2023
|
|
Too long delay for .tpr loading
|
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9
|
261
|
May 24, 2023
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|
Curious large force problem in path MD implementation with DD
|
|
17
|
161
|
January 24, 2024
|
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Gmx mdrun for minimization is not starting Gromacs 2024
|
|
18
|
160
|
March 11, 2024
|
|
Why is coulomb SR energy different sign using different forcefields?
|
|
13
|
177
|
April 11, 2024
|
|
Problem with predefined cavity location in tpic
|
|
14
|
190
|
June 9, 2023
|
|
Error in Energy minimization
|
|
13
|
166
|
April 13, 2024
|
|
Biphasic tutorial
|
|
21
|
147
|
April 24, 2024
|
|
Poor performance of simulation with Colvars module in GROMACS 2024.1 beta
|
|
12
|
209
|
January 26, 2024
|
|
Energy minimization of a non orthorhombic surface
|
|
12
|
165
|
April 9, 2024
|
|
Gromacs trajectory different when using mmgbsa
|
|
10
|
184
|
April 10, 2024
|
|
Some water molecules are missing
|
|
10
|
211
|
November 6, 2023
|
|
Overriding default CHARMM parameters for 1-4 interactions
|
|
11
|
166
|
February 9, 2024
|
|
Forecfield incorporation in gromacs
|
|
10
|
181
|
April 3, 2024
|
|
Questions about some LJ parameters in charmm36 ff
|
|
9
|
141
|
February 2, 2024
|
|
Unable to Download Older Versions
|
|
11
|
135
|
March 8, 2024
|
|
Acetone Solvent Box Simulation
|
|
12
|
150
|
April 11, 2024
|
|
Error while using position restarints in MD run
|
|
31
|
87
|
May 8, 2024
|
|
MSD differs when processing the same trajectory using command gmx_mpi msd
|
|
9
|
135
|
March 1, 2024
|
|
Residue 'DOP' not found in residue topology database
|
|
20
|
108
|
May 6, 2024
|
|
About the water molecules
|
|
14
|
105
|
April 15, 2024
|
|
Dumps in protein_lig of RMSD after MD Simulations
|
|
11
|
128
|
February 17, 2024
|
|
Problems in PMF curve of AquaporinZ after umbrella sampling
|
|
14
|
129
|
April 30, 2024
|
|
Temperature change
|
|
9
|
127
|
April 27, 2024
|
|
Weird visuals after final mdrun of system . Weird lines in place of the actual system
|
|
11
|
95
|
March 23, 2024
|
|
Molecular dynamics simulation for PHosphorene sheet
|
|
9
|
116
|
February 28, 2024
|
|
Why do the results of NPT dynamics change so much with the heating rate?
|
|
11
|
97
|
March 11, 2024
|
|
GROMOS96 43a1 force field for ligand topology
|
|
10
|
94
|
March 14, 2024
|
|
How to pull ligand in negative/opposite direction of axis?
|
|
13
|
51
|
May 8, 2024
|
|
How to read the dssp.dat file gmx 2023.1
|
|
15
|
46
|
May 8, 2024
|
|
Bulding an itp and gro file
|
|
10
|
51
|
May 8, 2024
|
|
Problem in frame-*_run-umbrella.sh
|
|
9
|
63
|
May 1, 2024
|
|
New GROMACS tutorials
|
|
0
|
666
|
July 28, 2023
|
|
GROMACS 2023.2 patch release available
|
|
1
|
453
|
July 12, 2023
|
|
Mdp parameters for non-bonded interaction using the AMBER force field
|
|
7
|
2780
|
December 16, 2023
|
|
GROMACS 2023.3 patch release
|
|
0
|
207
|
October 19, 2023
|
|
Segmentation fault - core dumped
|
|
8
|
1684
|
September 11, 2023
|
|
GROMACS get stuck AMD GPU
|
|
8
|
870
|
June 25, 2023
|
|
MPI Installation FindCUDA CMake warning
|
|
5
|
1052
|
September 12, 2023
|
|
Definition of terms listed by gmx-energy
|
|
4
|
709
|
July 31, 2023
|
|
Compiling error fir GROMACS 2023.1 with GPU CUDA at libcudart.so.11.0
|
|
6
|
1024
|
June 26, 2023
|
|
Cuda error with gromacs 2023.3 (CUDA error #700 an illegal memory access)
|
|
5
|
966
|
November 20, 2023
|
|
Installation Issues with 'make check'
|
|
4
|
971
|
February 6, 2024
|
|
Lincs Warning during MD run
|
|
6
|
829
|
August 2, 2023
|