The concept, issues of implementation and file formats of the GRadient-based Optimization Workflow for the Automated Development of Molecular Models ’GROW’ (version 1.0) software tool are described. It enables users to perform automated optimizations of force field parameters for atomistic molecular simulations by an iterative, gradient-based optimization workflow. The modularly constructed too...

Polarizability is considered to be the single most significant development in the next generation of force fields for biomolecular simulations. However, the self-consistent computation of induced atomic dipoles in a polarizable force field is expensive due to the cost of solving a large dense linear system at each step of a simulation. This article introduces methods that reduce the cost of com...

Most information systems are secured at minimum by some form of password protection. For various reasons a password may be unavailable, requiring some form of password recovery procedure. One such procedure is software-based automated password recovery, where a program attempts to log into a system by repeatedly trying different password combinations. At the core of such software is a password ...

in this paper, a new spectral-iterative method is employed to give approximate solutions of fractional logistic differential equation. this approach is based on combination of two different methods, i.e. the iterative method cite{35} and the spectral method. the method reduces the differential equation to systems of linear algebraic equations and then the resulting systems are solved by a numer...

In this paper, a piezoelectric microrobot is modelled and simulated based on active force control (AFC) with a proportional (P) – type iterative learning algorithm (ILA) operating in a constrained environment for an in-pipe application. A mathematical model that represents the dynamic characteristics of microrobot has been developed considering the robot system subjected to different input exci...

In this paper we develop a novel method of controlling the demand in a multi-class, QoS-enabled network, using pricing and resource allocation for income maximisation. We first present a solution to the problem of calculating the optimal prices and QoS for a single link using a limiting regime approximation, which reduces the associated computational burden. A heuristic algorithm is then propos...

This work explains the development of a novel approach to beautify a face, merging an evolutionary approach and aesthetics graph drawing. The objective of this work is to build a beautify face seen against the input face. The aesthetics graph drawing algorithm works as the mutation operator. The approach of force-directed graph drawing which in turn is the solution to aesthetical graph drawing ...

Placement problem has been proven to be NP hard. It is impractical to perform an exhaustive search to find the optimal solution for a large circuit. Thus, algorithms based on heuristic rationales are commonly employed. An ideal approach is to get an initial solution using a constructive algorithm and then uses an iterative algorithm to improve it. So, it is desirable to develop better improveme...

Decision table decomposition is a machine learning approach that decomposes a given decision table into an equivalent hierarchy of decision tables. The approach aims to discover decision tables that are overall less complex than the initial one, potentially easier to interpret, and introduce new and meaningful intermediate concepts. Since an exhaustive search for an optimal hierarchy of decisio...