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Energy minimization Tip4p/2005 water
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0
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3
|
October 22, 2021
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Free energy landscape calculation using gmx sham module
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0
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11
|
October 20, 2021
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Is there any version of Gromacs that supports Group cutoff scheme on GPU?
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1
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41
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October 11, 2021
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Problem in file (Broken structure ini.pdb) generated using CGenFF for proceeding in MD Simulation
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4
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30
|
October 11, 2021
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Atoms in molecule not bound by any form of constraint
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1
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38
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October 8, 2021
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Constant force steered molecular dynamics (CF-SMD)
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0
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18
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October 5, 2021
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Error when rerunning a trajectory
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3
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27
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October 1, 2021
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A system with the number of atoms > 2000000
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10
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78
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October 1, 2021
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About the calculation method of the temperature rise of the system by the oscillating electric field
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3
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41
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September 28, 2021
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My Potential mean force plot is not converge
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1
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36
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September 28, 2021
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Getting segmentation fault mdrun
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6
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90
|
September 23, 2021
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Why performance is decrease when i am submitting the multiple jobs parallely?
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0
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16
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September 23, 2021
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Errors with REMD simulation
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2
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35
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September 22, 2021
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REMD simulation
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0
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27
|
September 22, 2021
|
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Different coupling for translation and rotation
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2
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19
|
September 21, 2021
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Using restraints in production MD for Protein-Ligand complex
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1
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43
|
September 20, 2021
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Coulomb-(SR) is different between GROMACS versions
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4
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12
|
September 20, 2021
|
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What is ‘sc-r-power=48’ mean
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1
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19
|
September 20, 2021
|
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Using gmx solvate with any generic solvent/how to solvate simulation efficiently
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4
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42
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September 18, 2021
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Calculation of pairwise interactions of two residues
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6
|
60
|
September 15, 2021
|
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GROMACS Performance monitoring
|
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3
|
38
|
September 15, 2021
|
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Pdb2gmx - "This chain does not appear to contain a recognized chain molecule." but ion is in the FF
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2
|
39
|
September 14, 2021
|
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Hybrid job (MPI+OpenMP) for different AWS EC2 instances
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3
|
75
|
September 13, 2021
|
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Suggestions on How to Push Lipids Closer to Protein in Membrane
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0
|
28
|
September 8, 2021
|
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Ligand moving out after no pbc gmx trjconv -s md_0_10.tpr -f md_0_10.xtc -o md_0_10_noPBC.xtc,reason
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|
2
|
32
|
September 8, 2021
|
|
Performance (ns/day) returns negative number
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|
2
|
75
|
August 31, 2021
|
|
Protein+one ligand+cofactor
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|
1
|
33
|
August 31, 2021
|
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I do not have the exact tpr file for a mdrun xtc, how to analyze
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|
2
|
38
|
August 25, 2021
|
|
Is it possible to apply npt in only x and y direction?
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|
4
|
45
|
August 25, 2021
|
|
Tabulated potentials+MPI
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|
1
|
55
|
August 25, 2021
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