Abstract: The PUPIL package (Program for User Package Interfacing and Linking) originally was developed tointerface different programs for multiscale calculations in materials sciences (Torras et al., J Comput Aided MaterDes 2006, 13, 201; Torras et al., Comput Phys Commun 2007, 177, 265). Here we present an extension of PUPILto computational chemistry by interfacing two widely used computational chemistry programs: AMBER (moleculardynamics) and Gaussian (quantum chemistry). The beneﬁt is to allow the application of the advanced MD techni-ques available in AMBER to a hybrid QM/MM system in which the forces and energy on the QM part can be com-puted by any of the methods available in Gaussian. To illustrate, we present two example applications: A MD calcu-lation of alanine dipeptide in explicit water, and a use of the steered MD capabilities in AMBER to calculate thefree energy of reaction for the dissociation of Angeli’s salt.q 2008 Wiley Periodicals, Inc. J Comput Chem 29: 1564–1573, 2008Key words: multiscale simulations; hybrid QM/MM simulations; AMBER-PUPIL-GAUSSIAN interface; Angeli’ssalt; alanine dipeptide
['Juan Torras', 'Gustavo M. Seabra', 'E. Deumens', 'S. B. Trickey', 'Adrian E. Roitberg']
A versatile AMBER‐Gaussian QM/MM interface through PUPIL