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【求助】想用discover模拟ZnSO4水溶液体系，怎么建盒子？
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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 ] |
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