Tinker with Molecular Dynamics for Fun and Profit

JOEY BERNARD

首页> 外文期刊>Linux Journal >Tinker with Molecular Dynamics for Fun and Profit

【24h】

Tinker with Molecular Dynamics for Fun and Profit

机译：修补分子动力学，带来乐趣和收益

获取原文

获取原文并翻译 | 示例

掌桥外文数据库（机构版） >>

开具论文收录证明 >>

文献代查 >>

页面导航

摘要
著录项
相似文献
相关主题

摘要

Molecular dynamics computations make up a very large proportion of the computer cycles being used in science today. For those of you who remember chemistry and/or thermodynamics, you should recall that all of the calculations you made were based on treating the material in question as a homogeneous mass where each part of the mass simply has the average value of the relevant properties. Under average conditions, this tends be adequate most times. But, more and more scientists were running into conditions that would be on the fringes of where they could apply those types of generalizations.

机译：分子动力学计算在当今科学中使用的计算机周期中占很大比例。对于那些记得化学和/或热力学的人，您应该记得，您所做的所有计算都是基于将所讨论的材料视为均匀质量，其中质量的每个部分仅具有相关特性的平均值。在一般情况下，大多数情况下这通常是足够的。但是，越来越多的科学家遇到了可能会应用这些类型的概括的条件。

著录项

来源
《Linux Journal》 |2013年第236期|23-27|共5页
作者
JOEY BERNARD;
展开▼
作者单位

展开▼
收录信息
原文格式 PDF
正文语种 eng
中图分类
关键词

相似文献

外文文献
中文文献
专利

1. Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems [J] . Celerse Frederic, Lagardere Louis, Derat Etienne, Journal of chemical theory and computation: JCTC . 2019,第6期

机译：Tinker-HP中的转向分子动力学的大规模平行实施：现实系统可极化和不可极化模拟的比较
2. Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields [J] . Louis Lagardère, Luc-Henri Jolly, Filippo Lipparini, Chemical science . 2018,第4期

机译：Tinker-HP：大规模并行分子动力学软件包，用于大型复杂系统的多尺度模拟，具有先进的偶极可极化力场
3. Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields [J] . Louis Lagardère, Luc-Henri Jolly, Filippo Lipparini, Chemical science . 2018,第4期

机译：Tinker-HP：大规模并行分子动力学软件包，用于大型复杂系统的多尺度模拟，具有先进的偶极可极化力场
4. Investigation of the molecular dynamics in epoxy resin systems using the effect of different functional groups on the dynamics of micromolecular networks [C] . Istebreq A. Saeedi, Alun S. Vaughan, Thomas Andritsch, International Symposium on Electrical Insulating Materials . 2017

机译：利用不同官能团对微分子网络动力学的影响研究环氧树脂体系中的分子动力学
5. Density functional calculation of nuclear magnetic resonance and nuclear quadrupole resonance properties: Molecular dynamics and static solvent shell models with molecular orbital and natural bond orbital analysis [D] . Zheng, Shaohui 2009

机译：核磁共振和核四极共振特性的密度泛函计算：具有分子轨道和自然键轨道分析的分子动力学和静态溶剂壳模型
6. Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields [O] . Louis Lagardère, Luc-Henri Jolly, Filippo Lipparini, 2018

机译：Tinker-HP：大规模并行分子动力学软件包用于大型复杂系统的多尺度模拟具有先进的点偶极可极化力场
7. Massively Parallel Implementation of Steered Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and Non-Polarizable Simulations of Realistic Systems [O] . Frédéric Célerse, Louis Lagardere, Étienne Derat, 2019

机译：Tinker-HP中的转向分子动力学的大规模平行实施：现实系统可极化和不可极化模拟的比较

Tinker with Molecular Dynamics for Fun and Profit

摘要

著录项

相似文献

相关主题

期刊订阅