|
How to use the forum
|
|
1
|
3846
|
October 28, 2020
|
|
About the User discussions category
|
|
0
|
2034
|
April 24, 2020
|
|
Error in topology conversion from CGenFF
|
|
1
|
12
|
July 15, 2025
|
|
Osmotic pressure simulations using the pull code
|
|
1
|
3
|
July 15, 2025
|
|
How to create restrained file for sol
|
|
0
|
4
|
July 15, 2025
|
|
Number of digits in rdf data
|
|
0
|
4
|
July 14, 2025
|
|
How to solve the gaps in Charmm27 forcefield for RNA molecules?
|
|
0
|
6
|
July 14, 2025
|
|
Generation of .itp files for small molecules for OPLS and AMBER force fields in the GROMACS package
|
|
1
|
19
|
July 14, 2025
|
|
Residue not found in residue topology database
|
|
1
|
9
|
July 14, 2025
|
|
Hbond calculation
|
|
3
|
825
|
July 14, 2025
|
|
Problems installing gromacs 2025.2 on AMD 9070XT GPU with HIP
|
|
16
|
113
|
July 14, 2025
|
|
High RMSD of a multi-domain protein
|
|
0
|
13
|
July 13, 2025
|
|
Fatal User Error 1002: '#pragma omp single' improperly nested in a work-sharing construct
|
|
1
|
16
|
July 11, 2025
|
|
RMSD result presentation
|
|
3
|
51
|
July 10, 2025
|
|
RMSD presentation
|
|
0
|
13
|
July 10, 2025
|
|
Membrane Protein ligand simulation
|
|
11
|
196
|
July 10, 2025
|
|
Removing water molecules from tpr file while conserving correct protein chain assignment
|
|
2
|
32
|
July 9, 2025
|
|
PTX JIT compilation failed on 5070Ti with GROMACS 2025
|
|
0
|
22
|
July 9, 2025
|
|
Is It Correct to Increase Ligand Position Restraint to 1000 kJ/mol/nm² in CHARMM-GUI Equilibration?
|
|
0
|
13
|
July 9, 2025
|
|
How to use gmx hbond to analyze hydrogen bond between two chains of a homodimer?
|
|
4
|
1058
|
July 9, 2025
|
|
Running gmx_mpi mdrun on a local workstation to perform REMD returns an "Invalid MIT-MAGIC-COOKIE-1"
|
|
3
|
397
|
July 8, 2025
|
|
Surface tension of liquid drop
|
|
0
|
7
|
July 8, 2025
|
|
The largest distance between non-perturbed excluded atoms ERROR
|
|
9
|
1517
|
July 8, 2025
|
|
Flat-bottom position restraints on water molecules
|
|
5
|
27
|
July 7, 2025
|
|
Frozen beads - no movements
|
|
2
|
21
|
July 7, 2025
|
|
How to write ryckaert-bellemans function in oplsaa force field
|
|
0
|
11
|
July 7, 2025
|
|
Restraining Solvent Molecules Under an Ice Slab
|
|
0
|
12
|
July 6, 2025
|
|
Problems installing Gromacs 2025.2 with CUDA 12.9
|
|
2
|
56
|
July 5, 2025
|
|
Low density after NPT step (methanol/water mixture solvent)
|
|
1
|
28
|
July 4, 2025
|
|
Sbatch: error: Batch job submission failed: Node count specification invalid
|
|
2
|
19
|
July 4, 2025
|