Coarse-grained ssDNA with Dissipative Particle Dynamics

This dataset accompanies the poster “Coarse-grained ssDNA with Dissipative Particle Dynamics,” presented at the 19th Doctoral Days of the Nanoscience, Materials, and Chemical Engineering program (ETSEQ, Universitat Rovira i Virgili) on May 16, 2024. The work investigates mesoscale interactions of single-stranded DNA (ssDNA) in aqueous environments using Dissipative Particle Dynamics (DPD), aiming to bridge atomistic and continuum descriptions and evaluate the transferability of DPD parameters to ssDNA–water systems, building on previous hybrid DPD–Monte Carlo models. In addition to the poster and abstract, the dataset includes LAMMPS simulation inputs (in.ssdna_solventloop, molecular.data, PARM.lammps), an example SLURM HPC submission script (ssdna.sh), and a compressed data archive (runs_data.rar) containing multi-run outputs, a MATLAB analysis script (plot_msd_ssdna.m), and the Mean-Squared Displacement (MSD) figures used in the poster. Together, these materials support transparency and reproducibility of the simulation and analysis workflow.