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Amber18 is now available

已有 4038 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



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

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