Pellegrini, Matteo; Larsen, Nick A.; Yeates, Todd O.; … - In: Physica A: Statistical Mechanics and its Applications 261 (1998) 1, pp. 224-231
We present an algorithm to perform Langevin simulations with constraints. The algorithm iteratively solves a set of linear equations to find the Lagrange multipliers that satisfy the constraints. We apply the algorithm to a polypeptide, and demonstrate that it is stable within a range of...