Science Blog of Dr. Yuan分享 http://blog.sciencenet.cn/u/albumns This blog is mainly on Molecular molecular modelling and simulations

博文

Amber18 is now available

已有 685 次阅读 2018-4-19 04:08 |个人分类:科研笔记|系统分类:论文交流

The Amber suite version 18 is now released (on April 17, 2018). 


The Amber18 package builds on AmberTools18 by adding the pmemd program, which resembles the sander (molecular dynamics) code in AmberTools, but provides (much) better performance on multiple CPUs, and dramatic speed improvements on GPUs.


Major new features include:

  • Free energy calculations on GPUs

  • GPU support for 12-6-4 ion potentials

  • Domain decomposition for CPU-parallelism

  • Nudged elastic band calculations for pmemd (CPU and partial GPU implementation)

  • Constant redox potential calculations, to supplement constant pH simulations

  • Support and significant performance improvements for the latest Maxwell, Pascal and Volta GPUs from NVIDIA.

  • New pmemd.gem code for advanced force fields, including AMOEBA


To order Amber 18 package: http://ambermd.org/GetAmber.php#amber

To obtain AmberTools 18 for free: http://ambermd.org/GetAmber.php



http://blog.sciencenet.cn/blog-355217-1109700.html

上一篇:Opportunities and Challenges of a multi-scale cell model
下一篇:A postdoc position in GPCR modelling

0

该博文允许注册用户评论 请点击登录 评论 (0 个评论)

数据加载中...
扫一扫,分享此博文

全部作者的精选博文

Archiver|手机版|科学网 ( 京ICP备14006957 )

GMT+8, 2018-7-23 00:50

Powered by ScienceNet.cn

Copyright © 2007-2017 中国科学报社

返回顶部