Tim N. Heinz
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We present the latest version of the Groningen Molecular Simulation program package, GROMOS05. It has been developed for the dynamical modelling of (bio)molecules using the methods of molecular… Expand
Four methods to compute the dielectric permittivity e of a liquid from molecular simulations are compared in the context of the simple point charge (SPC) water model. In the first method… Expand
A new grid-cell algorithm is presented that permits the fast construction of cutoff-based nonbonded pairlists in molecular simulations under periodic boundary conditions based on an arbitrary box… Expand
A new scheme, the lattice-sum-emulated reaction-field (LSERF) method, is presented that combines the lattice-sum (LS) and reaction-field (RF) approaches for evaluating electrostatic interactions in… Expand
The optimization of coherence-transfer pulse-sequence elements (CTEs) is the most challenging step in the construction of heteronuclear correlation NMR experiments achieving sensitivity close to its… Expand