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{"Abstract":["This data set provides files needed to run the simulations described in the manuscript entitled "Organic contaminants and atmospheric nitrogen at the graphene\u2013water interface: A simulation study" using the molecular dynamics software NAMD and LAMMPS. The output of the simulations, as well as scripts used to analyze this output, are also included. The files are organized into directories corresponding to the figures of the main text and supplementary information. They include molecular model structure files (NAMD psf), force field parameter files (in CHARMM format), initial atomic coordinates (pdb format), NAMD or LAMMPS configuration files, Colvars configuration files, NAMD log files, and NAMD output including restart files (in binary NAMD format) and some trajectories in dcd format (downsampled). Analysis is controlled by shell scripts (Bash-compatible) that call VMD Tcl scripts. A modified LAMMPS C++ source file is also included.<\/p>"],"Other":["This material is based upon work supported by the National Science Foundation under Grant No. DMR-1945589. A majority of the computing for this project was performed on the Beocat Research Cluster at Kansas State University, which is funded in part by NSF grants CHE-1726332, CNS-1006860, EPS-1006860, and EPS-0919443. This work used the Extreme Science and Engineering Discovery Environment (XSEDE) and Stampede2 at the Texas Advanced Computing Center through allocation BIO200030, which is supported by National Science Foundation grant number ACI-1548562."]}