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NPγT vs NPT for Unrestrained Membrane Equilibration Using the CHARMM36 Force Field
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10
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137
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August 26, 2026
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Query on electrostatic treatment for slab/interface systems (2D periodicity)
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1
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28
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August 24, 2026
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Discontinuity in bias energy function for periodic collective variables
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4
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57
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August 20, 2026
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Port LignAmb25 Force Field to GROMACS
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2
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86
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August 19, 2026
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Topology and force-field parameters for Rhodamine B in water
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0
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45
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August 10, 2026
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Issue generating PFBS anion parameters with LigParGen
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2
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101
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August 5, 2026
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HEAVY_H masses in the CHARMM36m GROMACS force field
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9
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151
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August 5, 2026
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Constructing core shell nanoparticle
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0
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36
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August 4, 2026
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Parametrization of pyroglutamate
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2
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59
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July 28, 2026
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Simulation of a dizinc metallo protein
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6
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564
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July 24, 2026
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X2top not generating listed interactions correctly
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1
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48
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July 23, 2026
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How to determine b0 and kb in Zn-coordinated bond
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0
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35
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July 2, 2026
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IFT in CG simulation using MARTINI 3.0
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1
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53
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June 12, 2026
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Modified dihedral notation
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6
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98
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June 3, 2026
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New atomipy online molecular builder for inorganic/geochemical based systems
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0
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45
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April 26, 2026
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Covalent bound PLP to SPT (membrane bound)
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0
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46
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April 22, 2026
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Obtaining parameters for ligands in a nanoparticle assembly
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0
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46
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April 5, 2026
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Simulation of polypropylene huntite melt!
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0
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19
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April 1, 2026
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PEG2000 collapsing into bilayer core in atomistic simulation (GROMOS 53A6)
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0
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34
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March 19, 2026
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Amber FF parameters for metal binding centres
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4
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1428
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March 17, 2026
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Newest CHARMM36 port for GROMACS
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39
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25777
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March 5, 2026
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Amber19SB and Amber14SB in old versions of Gromacs
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13
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638
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February 27, 2026
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Define ATP+mg in Amber forcefield
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0
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56
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February 23, 2026
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CGenFF ERROR - attype warning: unknown sulfur type (SD) not supported; skipped molecule
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2
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341
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February 16, 2026
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Amber99sb-ildn ff with Hydroxyproline
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1
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67
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February 10, 2026
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How to build Ligand topology
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2
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169
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February 4, 2026
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Your Review on AMBER19sb MD in GROMACS2026
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1
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218
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February 4, 2026
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How to add hydrogen atoms to the complex with correct coordinates?
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2
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79
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January 23, 2026
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Tabulated nonbonded potentials in GROMACS 2026
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1
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107
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January 21, 2026
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Charge precision in topology files: parsing behaviour and validation tolerance
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5
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103
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January 21, 2026
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