|
Extreme performance loss with version 2026.1 on APUs
|
|
10
|
138
|
April 13, 2026
|
|
Would x3DNA/DSSR functionality built into Gromacs be useful?
|
|
3
|
64
|
April 10, 2026
|
|
CHARMMGUI Webserver Topologies to GROMACS
|
|
3
|
74
|
April 9, 2026
|
|
Martini AWH: Drug–polymer complex does not permeate membrane with position restraints; complex break
|
|
0
|
28
|
April 9, 2026
|
|
Help me in Viscosity Calculation using Growmacs
|
|
1
|
36
|
April 8, 2026
|
|
C-rescale vs Parrinello–Rahman in final NPT equilibration before protein–protein SMD (TCR–pMHC, ~1M
|
|
1
|
99
|
April 8, 2026
|
|
Simulating a protein or DNA with multiple ligands
|
|
2
|
55
|
April 7, 2026
|
|
Segmentation fault - pairdist
|
|
1
|
46
|
April 7, 2026
|
|
Obtaining parameters for ligands in a nanoparticle assembly
|
|
0
|
37
|
April 5, 2026
|
|
Virtual site creation
|
|
0
|
25
|
April 5, 2026
|
|
Modifying a Slurm .sh script towards a running a Checkpoint File Inquiry?
|
|
0
|
87
|
April 4, 2026
|
|
Install Gromacs using conda
|
|
1
|
113
|
April 4, 2026
|
|
GROMACS Command for Minimization, Equilibration, Production Runs from CHARMM README
|
|
0
|
42
|
April 4, 2026
|
|
Variation in different gromacs version
|
|
2
|
62
|
April 2, 2026
|
|
Viscosities from Green-Kubo and Einstein-relation not converging
|
|
27
|
2854
|
April 2, 2026
|
|
GROMACS 2024.2 cannot use RTX 5050 Laptop GPU under WSL
|
|
1
|
71
|
April 1, 2026
|
|
Multicomponent system
|
|
1
|
51
|
April 1, 2026
|
|
Charmm-gui lipid parameters appear different than those from pdb2gmx with the gromacs charmm port
|
|
34
|
1919
|
April 1, 2026
|
|
Simulation of polypropylene huntite melt!
|
|
0
|
12
|
April 1, 2026
|
|
Question about NB-LIB API in GROMACS 2026.1 – mismatch with manual examples
|
|
5
|
42
|
April 1, 2026
|
|
What is the exact command to run a (CHARMM-GUI) step6.1_equilibration.cpt Checkpoint File?
|
|
2
|
59
|
March 31, 2026
|
|
Abnormal dVremain/dl values in GROMACS 2025.0 with vdw-type=pme and free-energy
|
|
3
|
21
|
March 31, 2026
|
|
Calculation of Interaction energies
|
|
5
|
128
|
March 30, 2026
|
|
Problem using Position restraints for multiple groups
|
|
2
|
42
|
March 30, 2026
|
|
QM/MM with new CP2K 2026.1
|
|
10
|
121
|
March 30, 2026
|
|
Pathogen membrane and peptides simulation
|
|
4
|
69
|
March 29, 2026
|
|
Ionic liquid vacuum space in NPT
|
|
1
|
36
|
March 29, 2026
|
|
GROMACS+PLUMED pre-2023 vs. 2024+ give very different exchange proabilities with PT-WTE
|
|
3
|
59
|
March 27, 2026
|
|
Awh - gromacs 2026.1
|
|
7
|
77
|
March 27, 2026
|
|
Help for Ligand Parameterization
|
|
0
|
21
|
March 27, 2026
|