计算化学公社

 找回密码 Forget password
 注册 Register

求助:官网教程的伞形采样每个采样窗口要跑很久吗?还是我的参数设置不对?

查看数: 859 | 评论数: 1 | 收藏 Add to favorites 0
关灯 | 提示:支持键盘翻页<-左 右->
    组图打开中,请稍候......
发布时间: 2024-7-12 20:23

正文摘要:

已经跑了四个小时了第一个采样窗口还没有完

回复 Reply

student0618 发表于 Post on 2024-7-12 20:31:27
本帖最后由 student0618 于 2024-7-12 20:37 编辑

If I just make a guess here, using "-pin on" in gmx mdrun as suggested in the figure you provide will help to improve the simulation speed.

Without further informtion it is hard to tell more.

When you ask question, it is better to tell which tutorial you are working on, e.g. put the link here.
If you wonder whether there is a problem in you input, you better provide your input, given that its not confidential.
If you wonder whether the timing is reasonable, better tell the computer config you are using.
Otherwise it is difficult to find out what is the problem you have.

手机版 Mobile version|北京科音自然科学研究中心 Beijing Kein Research Center for Natural Sciences|京公网安备 11010502035419号|计算化学公社 — 北京科音旗下高水平计算化学交流论坛 ( 京ICP备14038949号-1 )|网站地图

GMT+8, 2026-2-28 00:57 , Processed in 0.171594 second(s), 25 queries , Gzip On.

快速回复 返回顶部 返回列表 Return to list