We describe a revised and updated version of the program package SMMP (Simple Molecular Mechanics for Proteins) [F. Eisenmenger, U.H.E. Hansmann, Sh. Hayryan, C.-K. Hu, Comput. Ph...
Frank Eisenmenger, Ulrich H. E. Hansmann, Shura Ha...
In hyperfine structure examinations, routine high resolution spectroscopy methods have to be combined with exact fine structure calculations. The so-called magnetic A and electric...
A modification of the standard Simulated Annealing (SA) algorithm is presented for finding the global minimum of a continuous multidimensional, multimodal function. We report resu...
We study the relation between the acquisition and analysis of data and quantum theory using a probabilistic and deterministic model for photon polarizers. We introduce criteria fo...
H. De Raedt, Koen De Raedt, K. Michielsen, S. Miya...
Progress in adapting molecular dynamics algorithms for systems with short-range interactions to utilize the features of modern supercomputers is described. Efficient utilization o...