Topic

# Monte Carlo molecular modeling

About: Monte Carlo molecular modeling is a(n) research topic. Over the lifetime, 11307 publication(s) have been published within this topic receiving 409122 citation(s).

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TL;DR: In this article, a modified Monte Carlo integration over configuration space is used to investigate the properties of a two-dimensional rigid-sphere system with a set of interacting individual molecules, and the results are compared to free volume equations of state and a four-term virial coefficient expansion.

Abstract: A general method, suitable for fast computing machines, for investigating such properties as equations of state for substances consisting of interacting individual molecules is described. The method consists of a modified Monte Carlo integration over configuration space. Results for the two‐dimensional rigid‐sphere system have been obtained on the Los Alamos MANIAC and are presented here. These results are compared to the free volume equation of state and to a four‐term virial coefficient expansion.

32,876 citations

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01 Jan 1993

TL;DR: In this article, the authors present a practical guide for the use of general-purpose Monte Carlo code MCNP, including several examples and a discussion of the particular techniques and the Monte Carlo method itself.

Abstract: This manual is a practical guide for the use of our general-purpose Monte Carlo code MCNP. The first chapter is a primer for the novice user. The second chapter describes the mathematics, data, physics, and Monte Carlo simulation found in MCNP. This discussion is not meant to be exhaustive---details of the particular techniques and of the Monte Carlo method itself will have to be found elsewhere. The third chapter shows the user how to prepare input for the code. The fourth chapter contains several examples, and the fifth chapter explains the output. The appendices show how to use MCNP on various computer systems and also give details about some of the code internals.

6,380 citations

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TL;DR: In this paper, the authors present a statistical approach to the study of integro-differential equations that occur in various branches of the natural sciences, such as biology and chemistry.

Abstract: We shall present here the motivation and a general description of a method dealing with a class of problems in mathematical physics. The method is, essentially, a statistical approach to the study of differential equations, or more generally, of integro-differential equations that occur in various branches of the natural sciences.

4,977 citations

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TL;DR: In this article, a Monte Carlo computer program was developed for determining ion range and damage distributions as well as angular and energy distributions of backscattered and transmitted ions in amorphous targets.

Abstract: The formalism for a Monte Carlo computer program which simulates slowing down and scattering of energetic ions in amorphous targets is presented. It was developed for determining ion range and damage distributions as well as angular and energy distributions of backscattered and transmitted ions. The computer program provides particularly high computer efficiency, while still maintaining a high degree of accuracy. This is achieved mainly by applying a new analytic formula for determining nuclear scattering angles based on the Moliere potential, and by suitably expanding the distance between collisions at high energies. With these improvements it becomes feasible for the first time to assess accurately both low and high energy problems with high precision using a single simulation program.

4,124 citations