AmberTools15发布

sobereva

The Amber development team is pleased to announce the release of AmberTools15.
This is a significant update to AmberTools: http://ambermd.org/#AmberTools.
Among the new features:
* New generalized Born solvation parameters for nucleic acids
* New ("OPC") explicit water model
* New parameters for monatomic ions
* Generation of an API for sander and mdgx, allowing their functionality to be accessed by third-party programs
* Support for implicit membrane models in PB and FEW (free energy workbench)
* Major updates and extensions to the cpptraj program for trajectory analysis
* Improved workflow for system preparation and validation

Please note:
If you already have AmberTools14, you do not need to download anything.
Simply type "./update_amber --upgrade" in your AMBERHOME directory.
(Follow the instructions: you will need to type this twice.) You
then need to re-run the configure script and re-compile.
If you are a new user, click on the "Download AmberTools15" link at
http://ambermd.org. Follow the installation instructions in the Reference
Manual.
(Special shout-out to Jason Swails and Scott Brozell for help in preparing
the release. See http://ambermd.org/contributors.html for a fuller list of who
has contributed.)
...dave case

xulisky

xulisky 发表于 2015-7-21 15:40
谢谢Sob老师的回复。我现在遇到新的问题了，麻烦您帮我看看。
亲们，在安装完intel compiler (我用的是p ...

这一步已经通过如下三个命令解决了。参见网址：http://blog.sina.com.cn/s/blog_66e98e520102w0be.html 。谢谢Sob老师。

      yum install gcc

      yum install gcc-c++

      yum install gcc-gfortran

xulisky

sobereva 发表于 2015-7-16 17:39
可以安装，ambertools是独立的。而且安amber还得先安ambertools才行。

谢谢Sob老师的回复。我现在遇到新的问题了，麻烦您帮我看看。
亲们，在安装完intel compiler (我用的是parallel_studio_xe_2015sp3)之后，我当时通过which icc或which ifort，是会显示路径的。
安装AmberTools的时候,按照手册，在进行到第四步就是这样了。
如果选择./configure 会提示gfortran could not be found！；
如果选择./configure 会提示icc could not be found!
这到底是什么问题呢？环境变量要挨个单独设置么？

sobereva

可以安装，ambertools是独立的。而且安amber还得先安ambertools才行。

xulisky

社长好！如果不安装amber, ambertools是否可以直接安装呢？我看tutorial里，ambertools的安装都是以amber软件为前提的呢。