|
Per-group virial
|
|
3
|
14
|
March 20, 2023
|
|
Energy minimization not happening
|
|
6
|
65
|
March 14, 2023
|
|
Wall-density
|
|
4
|
56
|
March 10, 2023
|
|
Oscillatinf electric field
|
|
1
|
33
|
March 10, 2023
|
|
Orientation of the electric field when simulating membrane potential
|
|
1
|
63
|
March 6, 2023
|
|
Parrinelo-rahman parameters and thermostat for lipid membranes using charmm C36m
|
|
2
|
43
|
March 3, 2023
|
|
ERROR 1 [file lig.prm, line 4]: Unknown bond_atomtype CG2R51
|
|
3
|
52
|
March 2, 2023
|
|
Error message
|
|
2
|
38
|
February 26, 2023
|
|
Lincs warning in nvt
|
|
0
|
37
|
February 24, 2023
|
|
Restraining two ZN position during minimization, equilibration and MD run
|
|
3
|
31
|
February 20, 2023
|
|
Gmx trjconv
|
|
1
|
44
|
February 17, 2023
|
|
Simulation Breaks the system (separates both the chains of the Antibody)
|
|
9
|
76
|
February 16, 2023
|
|
Relation between mdp file and gmx mdrun
|
|
1
|
30
|
February 15, 2023
|
|
Relation of velocity generation wrt tc-grps
|
|
7
|
62
|
February 15, 2023
|
|
Correct MDP parameters for -update GPU
|
|
3
|
314
|
February 15, 2023
|
|
Simulation box keeps shrinking in MD
|
|
15
|
688
|
February 7, 2023
|
|
Bond oscillation period less than 5x step size using HMR and constraints=Hbonds
|
|
0
|
45
|
February 7, 2023
|
|
Energy Minimisation error
|
|
0
|
56
|
February 7, 2023
|
|
Warning in NVT equilibration
|
|
1
|
44
|
February 6, 2023
|
|
Transformation pull co-ordinate dihedral maths is odd
|
|
7
|
49
|
February 1, 2023
|
|
Barostate and changing pressure along z only
|
|
1
|
35
|
January 30, 2023
|
|
Help regarding coarse graining a molecule in GROMACS using VOTCA
|
|
0
|
30
|
January 28, 2023
|
|
Preventing Gromacs from wrapping the trajectory
|
|
5
|
122
|
January 24, 2023
|
|
Solvation Free Energy of NaCl
|
|
0
|
41
|
January 20, 2023
|
|
NVT grompp warning about constraints
|
|
0
|
31
|
January 18, 2023
|
|
Fatal Error: atom X in multiple T-coupling groups
|
|
6
|
140
|
January 17, 2023
|
|
Using ligands as separate temperature coupling group
|
|
4
|
85
|
January 12, 2023
|
|
GRINN Energy Scoring
|
|
1
|
47
|
January 11, 2023
|
|
Bond constraints for annealing - protein in membrane
|
|
2
|
44
|
January 11, 2023
|
|
LINCS algorithm warning dueing NVT run
|
|
0
|
28
|
January 5, 2023
|