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Equivalent to the old sas2mat
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0
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4
|
April 17, 2025
|
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GROMACS Result Analysis. Potential Issues?
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7
|
60
|
April 17, 2025
|
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PBC Artifacts in 20 bp DNA System
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0
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4
|
April 16, 2025
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Interpretation of Nonzero 14-LJ and 14-Coul Terms for Nonbonded Groups
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0
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8
|
April 15, 2025
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Topology for janus MoSSe
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0
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4
|
April 14, 2025
|
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listRanges does not have a first element with value 0
|
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3
|
30
|
April 12, 2025
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For two examples, the eigenvalues obtained from `g_covar` are all zeros
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3
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16
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April 11, 2025
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GROMACS RMSD Analysis: Understanding Non-Zero Initial Values
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2
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17
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April 4, 2025
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Segmentation fault (core dumped) for gmx covar
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5
|
14
|
April 2, 2025
|
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Error for protein ligand simulation in gromacs
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0
|
11
|
April 1, 2025
|
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How does "-[no]correct (no)" flag works in gmx potential tool?
|
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10
|
95
|
March 28, 2025
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MSD curve has a large non-linear part
|
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5
|
33
|
March 26, 2025
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How to use gmx polystat for MSID
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3
|
16
|
March 26, 2025
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Distance between COM HP-beta-cyclodextrin and Gliclazide
|
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2
|
17
|
March 24, 2025
|
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Ligand leaving binding pocket
|
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15
|
165
|
March 23, 2025
|
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Can we calculate the MSD by considering only the first portion of the MSD graph?
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0
|
18
|
March 21, 2025
|
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Increase in potential energy of peptide conformations Post MD run
|
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4
|
25
|
March 18, 2025
|
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Head group atom of lipids
|
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4
|
18
|
March 17, 2025
|
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In gmx wham, what is profile.xvg?
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0
|
21
|
March 11, 2025
|
|
Change in position of Histidine residue lead to difference in columb interaction energy
|
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0
|
4
|
March 3, 2025
|
|
How gmx RMS read the input of group selection
|
|
1
|
15
|
March 1, 2025
|
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Failed to run long trajectory to compute MSD
|
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0
|
8
|
February 27, 2025
|
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How to calculate Pairwise RMSD between two trajectories using `gmx rms`
|
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1
|
34
|
February 22, 2025
|
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Very high solvation free energy value
|
|
1
|
27
|
February 19, 2025
|
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Gmx sasa for single atom in protein
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0
|
19
|
February 19, 2025
|
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Gromacs DSSP Secondary structure analysis
|
|
0
|
41
|
February 18, 2025
|
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Free energy difference is zero for non-zero coulomb-lambdas during solvation free energy calculation
|
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3
|
26
|
February 13, 2025
|
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RMSD Analysis for POPC Membrane
|
|
1
|
28
|
February 12, 2025
|
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RMSD Analysis for Protein-ligand-POPC Membrane System
|
|
0
|
23
|
February 11, 2025
|
|
H-bond calculations
|
|
0
|
30
|
February 7, 2025
|