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Topology for janus MoSSe
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0
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4
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April 14, 2025
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Cutoff-dependent deviations in free energy for force switching and potential shifting
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23
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180
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April 10, 2025
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1 particles communicated to PME rank 1 are more than 2/3 times the cut-off out of the domain decompo
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0
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8
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April 9, 2025
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AWH Error During Ligand-Membrane Pulling in Z-direction
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1
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23
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April 4, 2025
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Is the frame interval important for studying the membrane properties?
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1
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8
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April 3, 2025
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Converting HMMM solvent parameters for GROMACS
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0
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11
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March 31, 2025
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Issue with GROMACS Simulation : MDP file parameters and NVT equilibration
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4
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28
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March 31, 2025
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Apply constraints to desire molecules
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3
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23
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March 28, 2025
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Replacing old mdp entry 'verlet-buffer-drift' by 'verlet-buffer-tolerance' Replacing old mdp entry '
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1
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12
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March 28, 2025
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Dynamic POSRES_FC assignment in .mdp
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8
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34
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March 24, 2025
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LINCS error while performing pull simulations?
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17
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62
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March 18, 2025
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Assistance with Fixing a Spherical Structure in Umbrella Sampling
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0
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15
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March 17, 2025
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Lambdas in FEP calculations
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3
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1194
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March 7, 2025
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Direct continuation of pulling after changing mdp parameters
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1
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13
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March 4, 2025
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Is it necessary to apply external pressure in the deformation direction?
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6
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49
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March 4, 2025
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[MD Simulation Error] Fatal PME Rank Issue: Particles Moving Out of Domain Decomposition Cell
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2
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24
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March 4, 2025
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Change in position of Histidine residue lead to difference in columb interaction energy
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0
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4
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March 3, 2025
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Mdp parameters : pull-coord1-geometry = distance vs direction
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0
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16
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March 3, 2025
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How to perform the oscillatory shear by gromacs?
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0
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14
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February 27, 2025
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Setting up Environment and Obtaining .tpr files
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4
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31
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February 26, 2025
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CGENFF not working
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0
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18
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February 24, 2025
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Issue with direction-periodic and periodicity during umbrella sampling
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4
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35
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February 17, 2025
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Handling D-Amino Acids in MDP File for GROMACS Simulations
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2
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15
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February 15, 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
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26
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February 13, 2025
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Different temperautres for gen-temp and tocupl
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2
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15
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February 13, 2025
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Segmentation fault in MARTINI 2.2 with pulling
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16
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53
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February 12, 2025
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Position restraints for Umbrella sampling simulation of membrane protein-ligand
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6
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231
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February 11, 2025
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Pull simulations giving LINCS error
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1
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20
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February 11, 2025
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Pressure application to separate oil in water through amorphous polymer membrane
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14
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67
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February 8, 2025
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H-bond constraint
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4
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2082
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February 6, 2025
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