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@ARTICLE{Nilsson:904792,
      author       = {Nilsson, Daniel and Bozorg, Behruz and Mohanty, Sandipan
                      and Söderberg, Bo and Irbäck, Anders},
      title        = {{L}imitations of field-theory simulation for exploring
                      phase separation: {T}he role of repulsion in a lattice
                      protein model},
      journal      = {The journal of chemical physics},
      volume       = {156},
      number       = {1},
      issn         = {0021-9606},
      address      = {Melville, NY},
      publisher    = {American Institute of Physics},
      reportid     = {FZJ-2022-00122},
      pages        = {015101 -},
      year         = {2022},
      abstract     = {Field-theory simulation by the complex Langevin method
                      offers an alternative to conventional sampling techniques
                      for exploring the forces driving biomolecular liquid-liquid
                      phase separation. Such simulations have recently been used
                      to study several polyampholyte systems. Here, we formulate a
                      field theory corresponding to the hydrophobic/polar HP
                      lattice protein model, with finite same-site repulsion and
                      nearest-neighbor attraction between HH bead pairs. By direct
                      comparison with particle-based Monte Carlo simulations, we
                      show that complex Langevin sampling of the field theory
                      reproduces the thermodynamic properties of the HP model only
                      if the same-site repulsion is not too strong. Unfortunately,
                      the repulsion has to be taken weaker than what is needed to
                      prevent condensed droplets from assuming an artificially
                      compact shape. Analysis of a minimal and analytically
                      solvable toy model hints that the sampling problems caused
                      by repulsive interaction may stem from a loss of
                      ergodicity.},
      cin          = {JSC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JSC-20090406},
      pnm          = {5111 - Domain-Specific Simulation $\&$ Data Life Cycle Labs
                      (SDLs) and Research Groups (POF4-511)},
      pid          = {G:(DE-HGF)POF4-5111},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {34998327},
      UT           = {WOS:000739267900004},
      doi          = {10.1063/5.0070412},
      url          = {https://juser.fz-juelich.de/record/904792},
}