A profound understanding of the physicochemical properties organic crystals is crucial for topics from material science to drug discovery. Using molecular dynamics (MD) simulations with a sufficiently accurate force field, microscopic insight into structure and can be obtained materials, including liquids biomolecules. They are valuable complement experimental investigations that used routinely...

The use of coarse-grained (CG) models can significantly increase the time and length scales accessible to computational molecular dynamics (MD) simulations. To address very large-scale phenomena, however, requires a careful consideration of memory requirements and parallel MD load balancing in order to make efficient use of current supercomputers. In this work, a CG-MD code is introduced which ...

In this paper, first we point out some flaws in the existing indifferentiability simulations of the pf-MD and the NMAC constructions, and provide new differentiable attacks on the hash functions based these schemes. Afterthat, the indifferentiability of the 20 collision resistant PGV hash functions, which are padded under the pf-MD, the NMAC/HMAC and the chop-MD constructions, are reconsidered....