ORAC
ORAC is a program for running classical simulations of biomolecules[1][2]. Simulations can be carried out in the NVE, NpT, NpH, and NVT thermodynamic ensembles. The integration of the equations of motion in any ensemble can be carried out with the r-RESPA multiple time step integrator and electrostatic interactions can be handled with the Smooth Particle Mesh Ewald method.
References[edit]
- ↑ Piero Procacci, Tom A. Darden, Emanuele Paci, Massimo Marchi "ORAC: A Molecular dynamics program to simulate complex molecular systems with realistic electrostatic interactions", Journal of Computational Chemistry 18 pp. 1848-1862 (1997)
- ↑ Simone Marsili, Giorgio Federico Signorini, Riccardo Chelli, Massimo Marchi and Piero Procacci "ORAC: A molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomistic level", Journal of Computational Chemistry 31 pp. 1106-1116 (2010)