非表示:
キーワード:
force field design; Coarse Graining; molecular simulation; simplex algorithm; mesoscale models; computational chemistry; polymer simulation
要旨:
The concept and details of implementation, user interface, and file formats of the Coarse-Graining OPTimization "CGOPT" (version 2.0) software package are described. It enables the user to map a full-detailed atomistic model of a polymer system to a coarse-grained mesoscale model (roughly one bead per chemical repeat unit). The features include a control script, an implementation of the simplex algorithm and an implementation of a structure difference algorithm based on potential inversions from distribution functions. Taken together, this machinery is able to automatically modify and optimize the force field by way of user-selected potential functions for mesoscale polymer simulations. (C) 2002 Elsevier Science B.V. All rights reserved.
