An algorithm is derived for computer simulation of geodesics on the constant-potential-energy hypersurface of a system of N classical particles. First, a basic time-reversible geodesic algorithm is derived by discretizing the geodesic stationarity condition and implementing the constant-potential-energy constraint via standard Lagrangian multipliers. The basic NVU algorithm is tested by single-...

Statistical fluctuations and correlations between thermodynamic properties along the fluid side of the melting line of the Lennard-Jones (LJ) are determined using Molecular Dynamics (MD) computer simulation. Linear regression, the Pearson coefficient and other statistical measures are calculated. The cross correlation between the configurational part of the pressure and potential energy, and th...

In this report some numerical results are presented for a special class of global optimization methods applied to molecular conformation problems. Following the results of a previously published method, in this report the authors show how some modifications to the basic structure of those algorithms enables us to obtain the optimal configuration for all clusters of Lennard-Jones atoms up to 80 ...

The Minima Hopping global optimization method uses physically realizable molecular dynamics moves in combination with an energy feedback that guarantees the escape from any potential energy funnel. For the purpose of finding reaction pathways, we argue that Minima Hopping is particularly suitable as a guide through the potential energy landscape and as a generator for pairs of minima that can b...

We report Gibbs ensemble simulations of the coexistence region of the hard core two-Yukawa fluid with Yukawa parameters chosen to mimic the LennardJones fluid. The phase envelope of the Lennard-Jones fluid is found to be well approximated by that of the Yukawa fluid. The results suggest that theoretical approaches to the hard core two-Yukawa fluid (such as integral equations and perturbation th...

In Bartels–Lück [1] we introduced the concept of transfer reducible groups with respect to a family of subgroups. This definition is somewhat technical and recalled as Definition 0.4 below. We showed that groups that are transfer reducible over the family of virtually cyclic subgroups satisfy the Farrell–Jones Conjecture with coefficients in an additive category. For further explanations about ...

We characterize the circular periodic solutions of the generalized Lennard–Jones Hamiltonian system with two particles in Rn, and we analyze what of these periodic solutions can be continued to periodic solutions of the anisotropic generalized Lennard–Jones Hamiltonian system. We also characterize the periods of antiperiodic solutions of the generalized Lennard–Jones Hamiltonian system on R2n, ...

We study the propagation of solitons along the hydrogen bonds of an alpha helix. Modeling the hydrogen and peptide bonds with Lennard-Jones potentials, we show that the solitons can appear spontaneously and have long lifetimes. Remarkably, even if no explicit solution is known for the Lennard-Jones potential, the solitons can be characterized analytically with a good quantitative agreement usin...