|
Free-energy on virtual sites only (or vice versa)
|
|
2
|
44
|
October 29, 2025
|
|
2019 Gromacs boresch restraints not working
|
|
6
|
59
|
September 24, 2025
|
|
Free energy landscape diagram
|
|
0
|
26
|
August 19, 2025
|
|
About energy in gromacs
|
|
0
|
28
|
June 27, 2025
|
|
g_mmpbsa update for latest GROMACS
|
|
0
|
109
|
June 4, 2025
|
|
System has non-zero total charge: -1.000000
|
|
1
|
32
|
May 19, 2025
|
|
Segmentation fault or cuda error #700 during eABF/WTM-eABF calculations
|
|
0
|
13
|
May 17, 2025
|
|
Cutoff-dependent deviations in free energy for force switching and potential shifting
|
|
23
|
295
|
April 10, 2025
|
|
Awh friction tensor and friction metric relation with two reaction coordinates
|
|
3
|
29
|
April 9, 2025
|
|
Protein-DNA Binding Affinity
|
|
0
|
39
|
April 3, 2025
|
|
Does gmx energy command "Total Energy" include bias potential when I use the pull code?
|
|
1
|
38
|
April 1, 2025
|
|
TI - Free Energy - couple-intramol=no
|
|
36
|
2991
|
March 5, 2025
|
|
Free energy of mutation - example on an amino acid
|
|
1
|
74
|
March 3, 2025
|
|
Alchemical Free Energy calculation (dH/d\lambda) of a tabulated potential
|
|
0
|
56
|
February 25, 2025
|
|
What is the proper way of doing Free energy calculations in gromacs?
|
|
2
|
176
|
February 4, 2025
|
|
Expanded ensemble: Performance impact of perturbing more atoms
|
|
4
|
76
|
January 23, 2025
|
|
Analysis of AWH simulations
|
|
2
|
154
|
November 18, 2024
|
|
Applying restraining for a ligand in a binding pocket in ABFE calculation
|
|
1
|
40
|
October 18, 2024
|
|
Free energy, annihilation: charged ligand
|
|
7
|
150
|
October 17, 2024
|
|
Is gmx bar reading dH/dl for masses?
|
|
8
|
106
|
October 15, 2024
|
|
Restraints free energy
|
|
1
|
141
|
September 21, 2024
|
|
Free energy annihilation chromophore in scaffold
|
|
6
|
65
|
September 20, 2024
|
|
MDP files for DNA free energy perturbation (equilibrium)
|
|
0
|
35
|
September 18, 2024
|
|
Mutating residue, free energy
|
|
3
|
170
|
September 18, 2024
|
|
Fatal error: Perturbed masses or constraints are not supported by rerun
|
|
1
|
45
|
September 10, 2024
|
|
Charged solute, thermodynamic integration, couple-intramol = yes
|
|
0
|
77
|
September 1, 2024
|
|
Gmx bar output - central limit theorem
|
|
0
|
47
|
August 30, 2024
|
|
Gmx bar output: interpretation of +/- error estimations
|
|
0
|
64
|
August 30, 2024
|
|
PMF of interaction between a positive ion and a negative ion
|
|
0
|
29
|
August 27, 2024
|
|
Pull code for a single window
|
|
3
|
30
|
August 22, 2024
|