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楼主: 碧城仙

新的蛋白质折叠项目——“Rosetta@home”

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发表于 2005-9-27 20:36:51 | 显示全部楼层
呵呵,比较汗,一直只是看论坛,很少关注主站的内容:)

大概看了一下,感觉上ud似乎也是一个类似平台的东东,内部也可以使用各类不同的计算程序的,本身就跑过think和ligandfit,而wcg跑的是rosetta的程序。呵呵,不知道理解得对不对。

引用 碧城仙 在 2005-9-27 08:02 PM 时的帖子:

请浏览下面两个页面:
各类分布式计算的介绍 - 运行中的项目 - 生命科学
http://www.equn.com/distributed/ap-lsciences.html
各类分布式计算的介绍 - 分布式计算平台
[url]http://www.equn.com ...
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 楼主| 发表于 2005-9-27 20:52:49 | 显示全部楼层
差不多可以这样理解吧,其中 think 是 FAD 项目的主程序,可以通过页面 http://fans.equn.com/vmzy/fad/aboutus.html 比较 FAD 和 UD 关于 THINK 软件的说明...

以 rosetta 为核心计算软件的不只 wcg 和 Rosetta@home ,还有两个尚处于测试阶段的项目...
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 楼主| 发表于 2005-9-28 19:49:19 | 显示全部楼层
引用 Youth 在 2005-9-27 20:36 时的帖子:
呵呵,比较汗,一直只是看论坛,很少关注主站的内容:)

哎哎,非常汗~~~连我们自己的超级斑竹都没有关注,那 VMZY 等人和我不是白翻译了吗~~~
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发表于 2005-9-28 20:14:14 | 显示全部楼层
越来越汗了.....从现在开始有时间就多多关注,嘿嘿
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发表于 2005-10-4 22:07:16 | 显示全部楼层

HPF or Rosetta@home

http://www.worldcommunitygrid.or ... wthread?thread=3921

How does the human proteome folding project (HPF) on the world community grid (WCG) relate to Rosetta@home?


It is important to differentiate Rosetta@home from the HPF project (the one currently running on the grid), so I’ll take a few lines to explain each from the perspective of motivation. The two grids HPF and Rosetta@home are not competing grids and we would like to see them both thrive.

Rosetta@home is run by the bakerlab as a way to accelerate development of the Rosetta code. With the focus on all-atom refinement and protein design even their benchmarks (to see if they broke the code or improved the code) are taking a large amount of time. Thus, Rosetta@home is primarily for testing/developing new versions of the Rosetta code and making Rosetta better. Also the robetta server could be hooked up to this project. This grid meets the spikes in the compute demands of the robetta server and the bakerlab. Rosetta@home does not aim to produce databases that will in turn be used by biologists but it helps to make the code better, which in turn helps efforts, like HPF, that use the code to give biologists usable fold and function predictions. In that way it is an essential part of the field-wide effort to fold proteomes.

Conversely, our project, HPF on the WCG, aims to use stable versions of Rosetta to make predictions that can be presented to biologists and biomedical researchers in comprehensive databases with intuitive front ends. HPF on the WCG can be thought of as the production phase of the project, where we produce function annotation for many genomes and then distribute this product to biologists. Due to the large number of proteins we’re folding (comprehension is essential) we need a great deal of computer time if we want to make our databases comprehensive and availiable to biologists.

We are working with the bakerlab on HPF on the WCG and think of the two grids as very different parts of the solution of getting function out of fold prediction: one using Rosetta and one improving Rosetta (D Baker is involved in both projects). I spoke with David Baker this mourning and we talked about the rolls for the two grids. We also talked about differentiating the two grids at the last annual Rosetta code developers meeting (RosettaCON-2005). In any case, we largley agree that HPF is production for biologists and the biomedical community while Rosetta@home is development of new, better, code.


by rbonneau
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发表于 2005-10-11 15:59:32 | 显示全部楼层

:目


是不是beta的问题 Ro了2天现在没数据过来了 通讯都正常








只剩SETI了

[ Last edited by dj_rene on 2005-10-11 at 16:02 ]
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发表于 2005-10-11 19:23:15 | 显示全部楼层
1. 现在已经不是beta了...:)
2. 没有对rosetta设置no new work吧?将完整的日志贴上来看看?
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发表于 2005-10-12 08:12:39 | 显示全部楼层
heihei  好像是no new work了....  -_-
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发表于 2005-10-12 14:17:24 | 显示全部楼层
补充一点,目前rosetta的checkpoint机制比较粗糙,一个WU包含12个蛋白质结构的计算,每一个结构就是一个checkpoint,就是说假设你完成了第n个,然后在快要完成第n+1个的计算时退出了计算程序,那么下一次运行计算程序,将要从头开始算这第n+1个结构!第n+1个结构需要的计算时间越多,可能浪费的计算时间就越多。
更大的问题是12个结构并不相同,前面10个小,后面2个大,因此计算过程中可以看到不需要太多时间就可以完成83%,然后从83%到91%到100%都需要相当长的时间。

好像官方正在这方面进行修改,不过修改好之前,建议:
1. BOINC的参数设置中设置成在计算程序被抢占时候驻留内存(不退出计算程序)
2. 如果计算程序已经计算到最后两个结构,最好耐心等它算完再退出BOINC(比如关机或重启之类)
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发表于 2005-10-12 16:23:20 | 显示全部楼层
谢谢提醒!
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发表于 2005-10-15 23:12:06 | 显示全部楼层
第二轮的“最佳预测”结果已经出来了:
http://boinc.bakerlab.org/rosetta/rah_top_predictions.php

现在还可以看自己算的结果大概是怎样的情况,我把图贴上来了,图中蓝色的记号就是我算的,越靠近左下角结果越好:)

引用 Youth 在 2005-9-27 07:53 PM 时的帖子:
这段时间在R@H的网站上看了很多,对这个项目及项目组人员感觉还不错,准备提升为我的第二主力项目了:)

R@H会定期地将用户计算出来的最好的结构发布在网站上([url]http://boinc.bakerlab.org/rosetta/rah_to ...

[ Last edited by Youth on 2005-10-15 at 23:13 ]
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2005-10-13_1btn__abrelax.png
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发表于 2005-10-22 14:01:56 | 显示全部楼层
新的4.78版计算程序内存占用小了不少,虚拟内存从200M->80M+,物理内存占用不到30M

任务包的大小也有了变化,我刚才一个WU大概花了1个半小时就完成了
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