We develop an extension of the infinite swapping and partial infinite swapping techniques [N. Plattner, J. D. Doll, P. Dupuis, H. Wang, Y. Liu, and J. E. Gubernatis, J. Chem. Phys. 135, 134111 (2011)] to curved spaces. Furthermore, we test the performance of infinite swapping and partial infinite swapping in a series of flat spaces characterized by the same potential energy surface model. We de...

A critical appraisal of the current strategies for the synthesis of enantiopure drugs is presented, along with a systematic background for the computational design of stereoselective porous polymers. These materials aim to achieve the enantiomeric excess of any chiral drug, avoiding the racemic separation. Particular emphasis is given to link statistical mechanics methods to the description of ...

The Jarzynski identity [C. Jarzynski, Phys. Rev. Lett. 78, 2690 (1997)] and the Crooks equation [G. E. Crooks, J. Stat. Phys. 90, 1481 (1998)] relate thermodynamic free energy differences to the work done on a system during a collection of nonequilibrium transformations. In the present Rapid Communication we provide generalized versions of these nonequilibrium work theorems, which hold for diss...

Adaptively Restrained Molecular Dynamics (ARMD) is a recently introduced particles simulation method that switches positional degrees of freedom on and off during simulation in order to speed up calculations. In the NVE ensemble, ARMD allows users to trade between precision and speed while, in the NVT ensemble, it makes it possible to compute statistical averages faster. Despite the conceptual ...

Abstract: In real life there are many incomplete information system, However, the traditional rough set theory is not suitable for incomplete information system. A lot of extension of the rough sets theory have been proposed based on this. In these theories, the handling of null value or missing values is the key problem. In this paper a new valued tolerance and a concept of Tolerance Degree Ve...

The melting of nitromethane initiated at solid-vacuum interfaces has been investigated using molecular dynamics nvt simulations with a realistic force field [D. C. Sorescu et al., J. Phys. Chem. B 104, 8406 (2000)]. The calculated melting point (251+/-5 K) is in good agreement with experiment (244.73 K) and values obtained previously (approximately 255.5 and 266.5+/-8 K) using other simulation ...