Control and data-flow of the heterogeneus parallelization in GROMACS 4.6. The diagram illustrates both normal MD steps (black lines) as well as those steps in which the pair-search and domain-decompos
Facilitated water permeation through narrow biological channels is fundamental for all forms of life. This process involves dehydration of bulk water entering the single-file...
PDB: 5LQB, Complex structure of human IL2 mutant, Proleukin, with Fab fragment of NARA1 antibody (311K, 38°C, 100 ns). Includes PDB files obtained every 50 ns.
The data set contains trajectories of L1 MD simulations.Each trajectory is 50ns in xtc format.Force field used is Amberff14SB, zinc parameters in ZAFF.
The dataset contains input files for molecular dynamics (MD) simulations of free standing monolayer graphene, as well as examples of MD traces at room temperature. The zip file contains two folde
