✍ Scribed by Kolafa, Jiří; Moučka, Filip; Nezbeda, Ivo
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Within molecular dynamics simulations of protein᎐solvent systems the exact evaluation of long-range Coulomb interactions is computationally demanding and becomes prohibitive for large systems. Conventional truncation methods circumvent that computational problem, but are hampered by serious artifact
This article considers the treatment of long-range interactions in molecular dynamics simulations. We investigate the effects of using different cutoff distances, constant versus distancedependent dielectric, and different smoothing methods. In contrast to findings of earlier studies, we find that i
In this study, we present a new molecular dynamics program for simulation of complex molecular systems. The program, named ORAC, combines Ž . state-of-the-art molecular dynamics MD algorithms with flexibility in handling different types and sizes of molecules. ORAC is intended for simulations of mol