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- ReaxFF is a program for modeling chemical reactions with atomistic potentials based on the reactive ... parallelized and significantly optimized the original ReaxFF code. Reactions in complex chemical mixtures totaling hundreds ... whole periodic table. We include over 80 ReaxFF force field files for many different combinations ... force fields or build new parameter sets. ReaxFF has been used over the past decade...
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- reactive molecular dynamics simulations using the ReaxFF force field. PuReMD and its incorporation into LAMMPS ... femtosecond time-steps associated with ReaxFF strongly motivate significant improvements to per-timestep simulation time ... implementation of PuReMD-GPU, which enables ReaxFF simulations on GPUs, as well as various performance ... highly optimized CPU-only single-core ReaxFF implementation. PuReMD-GPU is a unique production code...
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- GROMACS is a versatile package to perform molecular...
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- LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is...
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- An open source, parallel DSMC code for rarefied...
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- PUMMA: Parallel universal matrix multiplication algorithms on distributed...
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- Reactive molecular dynamics: numerical methods and algorithmic techniques...