| 查看: 799 | 回复: 11 | |||
| 【奖励】 本帖被评价11次，作者dwma增加金币 8 个 | |||
| 当前主题已经存档。 | |||
[资源]
综述文章：QM/MM: what have we learned, where are we, and 。。。。
|
|||
|
综述文章： http://www.91files.com/?N5IE8B38ECN9UMHXRTN4 QM/MM: what have we learned, where are we, and where do we go from here? This paper briefly reviews the current status of the most popular methods for combined quantum mechanical/ molecular mechanical (QM/MM) calculations, including their advantages and disadvantages. There is a special emphasis on very general link-atom methods and various ways to treat the charge near the boundary. Mechanical and electric embedding are contrasted. We consider methods applicable to gas-phase organic chemistry, liquid-phase organic and organometallic chemistry, biochemistry, and solid-state chemistry. Then we review some recent tests of QM/MM methods and summarize what we learn about QM/MM from these studies. We also discuss some available software. Finally, we present a few comments about future directions of research in this exciting area, where we focus on more intimate blends of QM with MM. |
回复此楼» 猜你喜欢
七嗪类物质合成求助
已经有0人回复
-
东方理-中科大联合博士生招聘
已经有0人回复
-
物理化学论文润色/翻译怎么收费?
已经有133人回复
-
钴酸锂半电池小倍率容量上不去
已经有1人回复
-
吉林大学材料物理本科生求问调剂信息
已经有24人回复
-
2026第二届光电子与半导体器件前沿技术研讨会——光电子赋能·半导体创芯！
已经有1人回复
-
光电子赋能·半导体创芯！
已经有1人回复
-
光电子赋能·半导体创芯！
已经有0人回复
-
QE计算电声耦合的时候报错Error in routine lambda (100)wrong or too many modes
已经有2人回复
-
cif求助下载
已经有1人回复
-
高效微纳米储能材料与产业化推进实验室 苏州 招收硕士研究生（含调剂）
已经有2人回复
2楼2008-08-03 22:50:56
4楼2008-08-04 10:19:55
5楼2008-08-04 11:04:29
6楼2008-08-04 15:56:57
8楼2008-08-04 18:20:54
10楼2008-08-05 09:42:42
11楼2008-08-05 15:54:28
简单回复
sui20663楼
2008-08-03 23:50
回复
谢谢分享
2008-08-04 15:59
回复
2008-08-05 09:29
回复
