pygen-structures: A Python package to generate 3D molecular structures for simulations using the CHARMM forcefield

نویسندگان

چکیده

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

investigating the feasibility of a proposed model for geometric design of deployable arch structures

deployable scissor type structures are composed of the so-called scissor-like elements (sles), which are connected to each other at an intermediate point through a pivotal connection and allow them to be folded into a compact bundle for storage or transport. several sles are connected to each other in order to form units with regular polygonal plan views. the sides and radii of the polygons are...

A Computational Study to Find the Vibrational Modes Connected with Specific Molecular Structures of Calculated Compound

The purpose of this research is to provide a deeper understanding of the planar high- symmetry configuration instability. In the ideal case, the distortion corresponds to the movements of nuclei along normal modes that belong to non-totally symmetric irreps of the high symmertry (HS) point group of molecule. The analysis of the structural distortion from the HS nuclear arrangements of the JT ac...

متن کامل

Data structures for statistical computing in Python

In this paper we are concerned with the practical issues of working with data sets common to finance, statistics, and other related fields. pandas is a new library which aims to facilitate working with these data sets and to provide a set of fundamental building blocks for implementing statistical models. We will discuss specific design issues encountered in the course of developing pandas with...

متن کامل

Coding Considerations for Standalone Molecular Dynamics Simulations of Atomistic Structures

The laws of Newtonian mechanics allow ab-initio molecular dynamics to model and simulate particle trajectories in material science by defining a differentiable potential function. This paper discusses some considerations for the coding of ab-initio programs for simulation on a standalone computer and illustrates the approach by C language codes in the context of embedded metallic atoms in the f...

متن کامل

A COMPARATIVE STUDY FOR THE OPTIMAL DESIGN OF STEEL STRUCTURES USING CSS AND ACSS ALGORITHMS

In this article, an Advanced Charged System Search (ACSS) algorithm is applied for the optimum design of steel structures. ACSS uses the idea of Opposition-based Learning and Levy flight to enhance the optimization abilities of the standard CSS. It also utilizes the information of the position of each charged particle in the subsequent search process to increase the convergence speed. The objec...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: Journal of Open Source Software

سال: 2020

ISSN: 2475-9066

DOI: 10.21105/joss.02157