Supporting Information for Adaptive resolution simulation of MARTINI solvents
نویسندگان
چکیده
The Langevin thermostat does not reproduce the correct hydrodynamics, i.e., the hydrodynamic interactions are unphysically screened. To correctly describe hydrodynamic interactions, we have to use the DPD thermostat1,2 instead. The DPD thermostat satisfies Newton’s third law by construction and owing to mass, momentum and temperature conservation, hydrodynamics is also properly reproduced.3 We report here the results for multiscale simulation of hybrid bundledSPC/MARTINI water with dissipative particle dynamics (DPD) thermostat.2 The coupling constant is 0.025 a.u./ps, while the cutoff radius is 1.4 nm. The simulation setup is the same as described in the main paper. Simulations were performed by ESPResSo++ software package.4 To check the structural properties of the system we compute the radial distribution functions (RDFs) of oxygen atoms and bundle centers of mass (COMs) in the atomistic (AT) and coarsegrained (CG) regions of AdResS simulations. We compared these RDFs with those obtained from fully AT/CG simulations. All RDFs are identical to the ones obtained with Langevin thermostat (see main text) and are therefore not shown.
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