|
Free energy verification by thermodynamic integration in liquid solutions
|
|
0
|
8
|
January 22, 2026
|
|
The output average of gmx energy differs from the average of the data stored in .xvg
|
|
3
|
6
|
January 22, 2026
|
|
gmx_MMPBSA: a new tool aiming to perform end-state free energy calculations with GROMACS files
|
|
2
|
2078
|
January 14, 2026
|
|
Wrapping trajectories in trjconv
|
|
5
|
62
|
December 15, 2025
|
|
PCA and DCCA analysis
|
|
1
|
20
|
December 6, 2025
|
|
PCA and DCCA analysis
|
|
0
|
13
|
December 4, 2025
|
|
How to compute the number of hydrogen bonds per molecule in a pure water system: gmx hbond
|
|
1
|
247
|
December 3, 2025
|
|
How do we use gmx polystat?
|
|
4
|
282
|
December 2, 2025
|
|
Gmx chi Alanine residues output
|
|
1
|
22
|
November 30, 2025
|
|
Error in gmx hbond for parameter -hbm
|
|
2
|
21
|
November 26, 2025
|
|
Gmx Clustsize Error
|
|
2
|
472
|
November 20, 2025
|
|
How to make index group for backbone atoms of a protein chain
|
|
3
|
63
|
October 30, 2025
|
|
Change in Volume Fluctuations / Compressibility for TIP4P/2005 Between GROMACS 2016 and 2024
|
|
6
|
67
|
October 16, 2025
|
|
Gromacs DSSP Secondary structure analysis
|
|
1
|
139
|
October 15, 2025
|
|
Viscosity calculation for Ionic Liquid
|
|
1
|
18
|
October 9, 2025
|
|
Requesting for claud computing system for md production
|
|
2
|
36
|
October 7, 2025
|
|
PBC effect on RMSD calculation
|
|
2
|
36
|
October 1, 2025
|
|
How to determine the number of Hydrogen bonds between the amide H and carbonyl oxygen
|
|
0
|
22
|
September 28, 2025
|
|
Indexing particular residues in GROMACS
|
|
0
|
41
|
September 19, 2025
|
|
Energy minimizing multiple frames of an MD trajectory
|
|
0
|
22
|
September 12, 2025
|
|
RMSD graph after protein protein md simulation
|
|
4
|
111
|
September 8, 2025
|
|
Implementation of the gmx potential '-symm' option
|
|
2
|
43
|
September 5, 2025
|
|
Issue with re-wrapping and re-centering peptide-protein system
|
|
2
|
509
|
September 4, 2025
|
|
PBC correction for drug–lipid bilayer system (GROMACS 2024.5)
|
|
0
|
37
|
August 19, 2025
|
|
Gromacs output files to .nmd file
|
|
0
|
29
|
August 15, 2025
|
|
Error while analyzing .tpr file generated using gromacs 2025.2
|
|
6
|
70
|
August 11, 2025
|
|
Centering a micelle in a gro file, but it's cut by box boundary
|
|
1
|
28
|
July 28, 2025
|
|
MMPBSA for custom atom types
|
|
0
|
37
|
July 20, 2025
|
|
Error in topology conversion from CGenFF
|
|
0
|
28
|
July 1, 2025
|
|
How to create restrained file for sol
|
|
0
|
21
|
July 15, 2025
|