|
How to use the forum
|
|
1
|
4082
|
October 28, 2020
|
|
About the User discussions category
|
|
0
|
2097
|
April 24, 2020
|
|
What is the exact command to run a (CHARMM-GUI) step6.1_equilibration.cpt Checkpoint File?
|
|
0
|
2
|
March 28, 2026
|
|
Viscosities from Green-Kubo and Einstein-relation not converging
|
|
24
|
2707
|
March 28, 2026
|
|
Problem using Position restraints for multiple groups
|
|
1
|
7
|
March 27, 2026
|
|
GROMACS+PLUMED pre-2023 vs. 2024+ give very different exchange proabilities with PT-WTE
|
|
3
|
13
|
March 27, 2026
|
|
Simulating a protein or DNA with multiple ligands
|
|
0
|
6
|
March 27, 2026
|
|
Awh - gromacs 2026.1
|
|
7
|
21
|
March 27, 2026
|
|
Question about NB-LIB API in GROMACS 2026.1 – mismatch with manual examples
|
|
1
|
14
|
March 27, 2026
|
|
Help for Ligand Parameterization
|
|
0
|
8
|
March 27, 2026
|
|
Variation in different gromacs version
|
|
1
|
17
|
March 26, 2026
|
|
Issues regarding MDrun in HPC
|
|
0
|
12
|
March 26, 2026
|
|
GMX Polystat MSID
|
|
4
|
21
|
March 25, 2026
|
|
QM/MM with new CP2K 2026.1
|
|
7
|
27
|
March 25, 2026
|
|
PBC centering Issue
|
|
3
|
47
|
March 25, 2026
|
|
AWH with direction-relative | Assertion failed: Condition: weightSum > 0
|
|
4
|
28
|
March 25, 2026
|
|
Multicomponent system
|
|
0
|
15
|
March 25, 2026
|
|
GROMACS Langevin integrator seems less stable than that of LAMMPS or HOOMD-BLUE
|
|
4
|
27
|
March 25, 2026
|
|
Simulations hang without crashing
|
|
9
|
45
|
March 23, 2026
|
|
"Segmentation fault", "std::bad_alloc" and "malloc(): invalid size" when running gmx hbond
|
|
10
|
1218
|
March 20, 2026
|
|
How does "-[no]correct (no)" flag works in gmx potential tool?
|
|
12
|
283
|
March 20, 2026
|
|
Program: gmx grompp, version 2023.1 Source file: src/gromacs/gmxpreprocess/topio.cpp (line 577)
|
|
0
|
6
|
March 20, 2026
|
|
Step 9 Analysis GROMACS Tutorial Membrane Protein via CHARMM-GUI Coordinate Files Inquiry?
|
|
12
|
991
|
March 20, 2026
|
|
PEG2000 collapsing into bilayer core in atomistic simulation (GROMOS 53A6)
|
|
0
|
17
|
March 19, 2026
|
|
SASA Calculation
|
|
0
|
14
|
March 18, 2026
|
|
CGenFF ligand: No default bond/angle/dihedral types error in GROMACS
|
|
4
|
20
|
March 18, 2026
|
|
Amber FF parameters for metal binding centres
|
|
4
|
1289
|
March 17, 2026
|
|
MSD calculation window
|
|
0
|
15
|
March 16, 2026
|
|
Steered Molecular dynamics of a ligand moving towards bilayer membrane
|
|
1
|
23
|
March 16, 2026
|
|
Paradoxical Density in OPLS-AA: Diesel mixture density is abnormally LOWER than its lightest compone
|
|
6
|
23
|
March 15, 2026
|