|
Slightly negative energy minimization value
|
|
3
|
44
|
November 21, 2023
|
|
Minimization curve
|
|
2
|
35
|
November 20, 2023
|
|
Error in the EM run
|
|
2
|
51
|
November 14, 2023
|
|
Fatal error: step 22: water molecules starting at atom 7488 can not be settled?
|
|
1
|
78
|
October 4, 2023
|
|
Ligand restraints
|
|
0
|
78
|
July 3, 2023
|
|
Energy minimization works with steepest descent but not conjugate gradient
|
|
3
|
908
|
June 22, 2023
|
|
Guest molecules leaving hydrate even w/ restraints
|
|
0
|
135
|
May 25, 2023
|
|
ERROR No such moleculetype NA
|
|
14
|
2593
|
May 12, 2023
|
|
Tutorial 2: KALP15 in DPPC EM problem
|
|
1
|
228
|
May 3, 2023
|
|
'topol' does not exist or is not accessible
|
|
1
|
428
|
April 2, 2023
|
|
Deleting problematic water molecules from .gro files
|
|
1
|
234
|
March 2, 2023
|
|
Energy Minimisation error
|
|
0
|
243
|
February 7, 2023
|
|
Starting with same strutue, EM doesn't converged same structure(or step)
|
|
2
|
164
|
January 31, 2023
|
|
Positive potential energy after energy minimization of alcohol-water system
|
|
2
|
291
|
January 3, 2023
|
|
Minimization converges with gromacs 2021.5, but fails with gromacs 2022.2
|
|
3
|
223
|
November 22, 2022
|
|
Molecules change the shape in energy-minimization step
|
|
1
|
249
|
April 28, 2022
|
|
Minimization in vacuum without PBC
|
|
14
|
5335
|
July 17, 2021
|
|
Blowups with de novo peptides
|
|
0
|
258
|
May 15, 2021
|