| 查看: 1093 | 回复: 8 | |||
| 当前主题已经存档。 | |||
| 【有奖交流】积极回复本帖子，参与交流，就有机会分得作者 盐津枚子 的 19 个金币 | |||
[交流]
【求助】想用discover模拟ZnSO4水溶液体系，怎么建盒子？
|
|||
|
我想用discover模拟ZnSO4水溶液体系，但是不知道怎么建盒子。用Amorphous Cell Tools 建盒子，出现以下错误： Time Module Type Message Text 2009/05/01@10:47:50 Diagnostics INFO Log file created 2009/05/01@10:49:28 Discover INFO Automatically preparing Sketch 4 for forcefield based calculations using "cff91". 2009/05/01@10:49:28 Discover ERROR Failed to calculate the forcefield type for atom "Zn" (id=0). The last reported error was : Only the wildcard (?) forcefield typing template was found to match.! 2009/05/01@10:49:28 Discover ERROR Failed to calculate the forcefield type for atom "H" (id=0). The last reported error was : Only the wildcard (?) forcefield typing template was found to match.! 2009/05/01@10:49:28 Discover ERROR Failed to calculate the forcefield charge for atom "Zn" (id=0). The last reported error was : This atom has no forcefield type. 2009/05/01@10:49:28 Discover ERROR Failed to calculate the forcefield charge for atom "H" (id=0). The last reported error was : This atom has no forcefield type. 2009/05/01@10:49:28 Discover ERROR The typing engine has failed to calculate a forcefield type for 2 atoms. The charging engine has failed to calculate a charge for 2 atoms. 2009/05/01@10:49:30 Message Box WARN Can't assign forcefield atom types to the constituent molecules. The typing engine has failed to calculate a forcefield type for 2 atoms. The charging engine has failed to calculate a charge for 2 atoms. 2009/05/01@10:49:41 Discover INFO Automatically preparing Sketch 4 for forcefield based calculations using "compass". 2009/05/01@10:49:41 Discover INFO Validating the forcefield types 2009/05/01@10:49:41 Discover INFO Successfully validated all forcefield types. 2009/05/01@10:49:41 ChargeGroups INFO Starting unconditional automatic Charge Group calculation. 2009/05/01@10:49:41 ChargeGroups INFO Removing any existing charge groups. 2009/05/01@10:49:41 ChargeGroups INFO Calculating charge groups based on molecular hierachy.. 2009/05/01@10:49:41 ChargeGroups INFO Finished calculating charge groups. 2009/05/01@10:49:41 ChargeGroups INFO Now validating the Charge Groups. 2009/05/01@10:49:41 ChargeGroups INFO Unconditional automatic Charge Group calculation has successfully finished. 2009/05/01@10:49:41 Discover INFO Finished automatic Preparing "Sketch 4" for forcefield based calculations. 2009/05/01@10:49:42 [7T8RX] - Sketch 4 AC Constr ERROR AmorphousCellConstruct failed because the constituent molecules contain atoms with unknown forcefield atom types. 2009/05/01@10:49:43 [7T8RX] - Sketch 4 AC Constr ERROR Failed to Import file: Sketch 4.xtd. One or more arguments are invalid 2009/05/01@10:49:43 [7T8RX] - Sketch 4 AC Constr ERROR Files not removed from server due to previous errors. 2009/05/01@10:49:43 [7T8RX] - Sketch 4 AC Constr WARN As instructed, files have been left on remote server, these may need to be manually archived. 2009/05/01@10:51:27 Discover INFO Automatically preparing Sketch 4 for forcefield based calculations using "pcff". 2009/05/01@10:51:27 Discover ERROR Failed to calculate the forcefield type for atom "Zn" (id=0). The last reported error was : Only the wildcard (?) forcefield typing template was found to match.! 2009/05/01@10:51:27 Discover ERROR Failed to calculate the forcefield type for atom "H" (id=0). The last reported error was : Only the wildcard (?) forcefield typing template was found to match.! 2009/05/01@10:51:27 Discover ERROR Failed to calculate the forcefield charge for atom "Zn" (id=0). The last reported error was : This atom has no forcefield type. 2009/05/01@10:51:27 Discover ERROR Failed to calculate the forcefield charge for atom "H" (id=0). The last reported error was : This atom has no forcefield type. 2009/05/01@10:51:27 Discover ERROR The typing engine has failed to calculate a forcefield type for 2 atoms. The charging engine has failed to calculate a charge for 2 atoms. 2009/05/01@10:51:28 Message Box WARN Can't assign forcefield atom types to the constituent molecules. The typing engine has failed to calculate a forcefield type for 2 atoms. The charging engine has failed to calculate a charge for 2 atoms. 2009/05/01@10:51:41 Discover INFO Automatically preparing Sketch 4 for forcefield based calculations using "pcff". 2009/05/01@10:51:41 Discover ERROR Failed to calculate the forcefield type for atom "Zn" (id=0). The last reported error was : Only the wildcard (?) forcefield typing template was found to match.! 2009/05/01@10:51:41 Discover ERROR Failed to calculate the forcefield type for atom "H" (id=0). The last reported error was : Only the wildcard (?) forcefield typing template was found to match.! 2009/05/01@10:51:41 Discover ERROR Failed to calculate the forcefield charge for atom "Zn" (id=0). The last reported error was : This atom has no forcefield type. 2009/05/01@10:51:41 Discover ERROR Failed to calculate the forcefield charge for atom "H" (id=0). The last reported error was : This atom has no forcefield type. 2009/05/01@10:51:41 Discover ERROR The typing engine has failed to calculate a forcefield type for 2 atoms. The charging engine has failed to calculate a charge for 2 atoms. 2009/05/01@10:51:42 Message Box WARN Can't assign forcefield atom types to the constituent molecules. The typing engine has failed to calculate a forcefield type for 2 atoms. The charging engine has failed to calculate a charge for 2 atoms. 2009/05/01@10:51:56 Discover INFO Automatically preparing Sketch 4 for forcefield based calculations using "pcff". 2009/05/01@10:51:56 Discover ERROR Failed to calculate the forcefield type for atom "Zn" (id=0). The last reported error was : Only the wildcard (?) forcefield typing template was found to match.! 2009/05/01@10:51:56 Discover ERROR Failed to calculate the forcefield type for atom "H" (id=0). The last reported error was : Only the wildcard (?) forcefield typing template was found to match.! 2009/05/01@10:51:56 Discover ERROR Failed to calculate the forcefield charge for atom "Zn" (id=0). The last reported error was : This atom has no forcefield type. 2009/05/01@10:51:56 Discover ERROR Failed to calculate the forcefield charge for atom "H" (id=0). The last reported error was : This atom has no forcefield type. 2009/05/01@10:51:56 Discover ERROR The typing engine has failed to calculate a forcefield type for 2 atoms. The charging engine has failed to calculate a charge for 2 atoms. 2009/05/01@10:52:34 Message Box WARN Can't assign forcefield atom types to the constituent molecules. The typing engine has failed to calculate a forcefield type for 2 atoms. The charging engine has failed to calculate a charge for 2 atoms. 2009/05/01@10:55:01 Discover INFO Automatically preparing SO4(2-) for forcefield based calculations using "cvff". 2009/05/01@10:55:01 Discover INFO Finished automatic Preparing "SO4(2-)" for forcefield based calculations. 2009/05/01@10:55:10 Discover INFO Automatically preparing SO4(2-) for forcefield based calculations using "cvff". 2009/05/01@10:55:10 Discover INFO Finished automatic Preparing "SO4(2-)" for forcefield based calculations. 2009/05/01@10:55:12 Discover INFO Automatically preparing SO4(2-) for forcefield based calculations using "cvff". 2009/05/01@10:55:12 Discover INFO Finished automatic Preparing "SO4(2-)" for forcefield based calculations. 2009/05/01@10:55:22 Discover INFO Automatically preparing SO4(2-) for forcefield based calculations using "cvff". 2009/05/01@10:55:22 Discover INFO Validating the forcefield types 2009/05/01@10:55:22 Discover INFO Successfully validated all forcefield types. 2009/05/01@10:55:22 ChargeGroups INFO Starting unconditional automatic Charge Group calculation. 2009/05/01@10:55:22 ChargeGroups INFO Removing any existing charge groups. 2009/05/01@10:55:22 ChargeGroups INFO Calculating charge groups based on molecular hierachy.. 2009/05/01@10:55:22 ChargeGroups INFO Finished calculating charge groups. 2009/05/01@10:55:22 ChargeGroups INFO Now validating the Charge Groups. 2009/05/01@10:55:22 ChargeGroups INFO Unconditional automatic Charge Group calculation has successfully finished. 2009/05/01@10:55:22 Discover INFO Finished automatic Preparing "SO4(2-)" for forcefield based calculations. 2009/05/01@10:59:29 Discover INFO Automatically preparing Sketch 4 for forcefield based calculations using "cff91". 2009/05/01@10:59:29 Discover ERROR Failed to calculate the forcefield type for atom "Zn" (id=0). The last reported error was : Only the wildcard (?) forcefield typing template was found to match.! 2009/05/01@10:59:29 Discover ERROR Failed to calculate the forcefield type for atom "Zn" (id=0). The last reported error was : Only the wildcard (?) forcefield typing template was found to match.! 2009/05/01@10:59:29 Discover ERROR Failed to calculate the forcefield type for atom "Zn" (id=0). The last reported error was : Only the wildcard (?) forcefield typing template was found to match.! 2009/05/01@10:59:29 Discover ERROR Failed to calculate the forcefield charge for atom "Zn" (id=0). The last reported error was : This atom has no forcefield type. 2009/05/01@10:59:29 Discover ERROR Failed to calculate the forcefield charge for atom "Zn" (id=0). The last reported error was : This atom has no forcefield type. 2009/05/01@10:59:29 Discover ERROR Failed to calculate the forcefield charge for atom "Zn" (id=0). The last reported error was : This atom has no forcefield type. 2009/05/01@10:59:29 Discover ERROR The typing engine has failed to calculate a forcefield type for 3 atoms. The charging engine has failed to calculate a charge for 3 atoms. 2009/05/01@10:59:47 Message Box WARN Can't assign forcefield atom types to the constituent molecules. The typing engine has failed to calculate a forcefield type for 3 atoms. The charging engine has failed to calculate a charge for 3 atoms. 2009/05/01@11:00:09 Discover INFO Automatically preparing Sketch 4 for forcefield based calculations using "compass". 2009/05/01@11:00:09 Discover INFO Validating the forcefield types 2009/05/01@11:00:09 Discover INFO Successfully validated all forcefield types. 2009/05/01@11:00:09 ChargeGroups INFO Starting unconditional automatic Charge Group calculation. 2009/05/01@11:00:09 ChargeGroups INFO Removing any existing charge groups. 2009/05/01@11:00:09 ChargeGroups INFO Calculating charge groups based on molecular hierachy.. 2009/05/01@11:00:09 ChargeGroups INFO Finished calculating charge groups. 2009/05/01@11:00:09 ChargeGroups INFO Now validating the Charge Groups. 2009/05/01@11:00:09 ChargeGroups INFO Unconditional automatic Charge Group calculation has successfully finished. 2009/05/01@11:00:09 Discover INFO Finished automatic Preparing "Sketch 4" for forcefield based calculations. 2009/05/01@11:00:09 [7U89D] - Sketch 4 AC Constr ERROR AmorphousCellConstruct failed because the constituent molecules contain atoms with unknown forcefield atom types. 2009/05/01@11:00:11 [7U89D] - Sketch 4 AC Constr ERROR Failed to Import file: Sketch 4.xtd. One or more arguments are invalid 2009/05/01@11:00:11 [7U89D] - Sketch 4 AC Constr ERROR Files not removed from server due to previous errors. 2009/05/01@11:00:11 [7U89D] - Sketch 4 AC Constr WARN As instructed, files have been left on remote server, these may need to be manually archived. 恳请大家帮我看看，是哪里有问题，好吗？急盼 [ Last edited by freshgirl on 2009-6-20 at 13:55 ] |
回复此楼» 猜你喜欢
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有6人回复
-
售SCI一区T0P文章，我:8.O55.1.O.54,科目全,可十急
已经有7人回复
-
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有6人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有5人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有4人回复
-
售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急
已经有12人回复
-
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有14人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.5.4,科目全,可+急
已经有19人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有24人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有11人回复
2楼2009-05-01 18:46:22
3楼2009-05-01 20:28:28
050610727
木虫 (著名写手)
- 应助: 0 (幼儿园)
- 金币: 3028.8
- 散金: 150
- 帖子: 1122
- 在线: 161.5小时
- 虫号: 442620
- 注册: 2007-10-27
- 性别: GG
- 专业: 微电子与固体电子学
4楼2009-05-02 09:13:45
5楼2009-05-02 13:29:15
6楼2009-05-03 13:06:47
7楼2009-05-03 21:01:32
8楼2009-05-04 15:53:01
9楼2009-05-04 16:47:41
50