At Kimberly-Clark Corporation, materials innovation is critical to many new product and process ideas. Though laboratory testing is an important component to success, mechanistic understanding of material behavior at the molecular level has become increasingly useful.
After early frustrating attempts to build a custom interface to LAMMPS, our preferred platform for molecular dynamics simulations, we discovered the Scienomics product known as MAPS. Since implementing it, we have been delighted with its flexibility, numerous plugins (e.g. LAMMPS, Amorphous Builder, etc.) and ease of use when creating a variety of complex molecular systems. With little effort, we have been able to predict mechanical and electrical properties of new polymer systems, compute the interaction energies between adjacent surfaces and study the dynamics of polymer fragments in arbitrary solutions.
Furthermore, personnel at Scienomics have been available for collaboration on projects of mutual interest, and instrumental in guiding our use of their product to produce the most meaningful simulations possible.
ARL: Scienomics MAPS has helped us quickly develop atomistic MD models of polymers for use in LAMMPS. Its ability to autotype atoms and autoassign forcefield parameters from CHARMM parameter files or Accelrys frc files and to write them to LAMMPS data files has facilitated rapid model exploration. The speed of its polymer Amorphous Builder and the willingness of the Scienomics staff to add user requested features have also been helpful.