| 查看: 1194 | 回复: 0 | ||
scorptionlin木虫 (正式写手)
|
[求助]
amorphous cell 中Construction问题
|
|
| Project Log Time Module Type Message Text 2013/08/11@08:01:18 Diagnostics INFO Log file created 2013/08/11@08:04:54 Discover INFO Automatically preparing Polycellulose for forcefield based calculations using "compass". 2013/08/11@08:04:55 Discover WARN Calculating the charge for atom "C" (id=0). Have used zero bond increments for forcefield types "c3=" and "s1=". Can't find the forcefield bond increment for types "c3" and "s1=". Tried Generic bond increments, but that failed as well. Generic bond increments has failed as forcefield type "c$2" does not exist. 2013/08/11@08:04:55 Discover WARN Warning the charge for atom "C" (id=0) and atoms bonded to it may be inappropriate. See previous messages. 2013/08/11@08:04:55 Discover WARN Calculating the charge for atom "S" (id=0). Have used zero bond increments for forcefield types "s1=" and "c3=". Can't find the forcefield bond increment for types "s1=" and "c3". Tried Generic bond increments, but that failed as well. Generic bond increments has failed as forcefield type "s$2" does not exist. 2013/08/11@08:04:55 Discover WARN Warning the charge for atom "S" (id=0) and atoms bonded to it may be inappropriate. See previous messages. 2013/08/11@08:04:55 Discover WARN Calculating the charge for atom "Na" (id=0). Have used zero bond increments for forcefield types "na_o" and "o2". Can't find the forcefield bond increment for types "X" and "o2". Tried Generic bond increments, but that failed as well. Generic bond increments has failed as forcefield type "n$1" does not exist. 2013/08/11@08:04:55 Discover WARN Warning the charge for atom "Na" (id=0) and atoms bonded to it may be inappropriate. See previous messages. 2013/08/11@08:04:55 Discover WARN Calculating the charge for atom "O" (id=0). Have used zero bond increments for forcefield types "o2" and "na_o". Can't find the forcefield bond increment for types "o2" and "X". Tried Generic bond increments, but that failed as well. Generic bond increments has failed as forcefield type "o$1" does not exist. 2013/08/11@08:04:55 Discover WARN Warning the charge for atom "O" (id=0) and atoms bonded to it may be inappropriate. See previous messages. 2013/08/11@08:04:55 Discover INFO Validating the forcefield types 2013/08/11@08:04:55 Discover INFO Successfully validated all forcefield types. 2013/08/11@08:04:55 Discover INFO Finished automatic Preparing "Polycellulose" for forcefield based calculations. 2013/08/11@08:42:18 [N4D66] - Polycellulose AC Constr ERROR AmorphousCellConstruct failed because the constituent molecules contain atoms with unknown forcefield atom types. 2013/08/11@09:15:58 [N4D66] - Polycellulose AC Constr ERROR Result file (C:\Users\LIN\Documents\Materials Studio Projects\MD Files\Documents\Polycellulose AC Constr\Polycellulose.xtd) does not exist. 2013/08/11@09:15:58 [N4D66] - Polycellulose AC Constr ERROR Files not removed from server due to previous errors. 2013/08/11@09:15:58 [N4D66] - Polycellulose AC Constr WARN As instructed, files have been left on remote server, these may need to be manually archived. |
回复此楼» 猜你喜欢
求材料，环境专业调剂
已经有3人回复
-
335求调剂
已经有5人回复
-
求调剂
已经有7人回复
-
一志愿吉大化学322求调剂
已经有4人回复
-
环境学硕288求调剂
已经有8人回复
-
341求调剂(一志愿湖南大学070300)
已经有6人回复
-
一志愿北京化工大学 070300 学硕 336分 求调剂
已经有7人回复
-
299求调剂
已经有5人回复
-
306求0703调剂一志愿华中师范
已经有8人回复
-
一志愿河北工业大学0817化工278分求调剂
已经有11人回复
找到一些相关的精华帖子，希望有用哦~
关于amorphous cell 构建完后的体系选择frame的问题
已经有7人回复
- 如何让Amorphous cell 建模时多核运算？
已经有3人回复
- 聚合物链建晶胞时，Amorphous Cell模块没法用，求解释
已经有9人回复
- 非晶态淬火建模求助!!
已经有8人回复
- 【求助】求教DPD高手怎样用amorphous cell计算Flory huggins参数
已经有8人回复
- 【求助】勾选与不选optimize cell 的差异
已经有15人回复
- 【求助】MS中建立amorphous cell时如何修改其周期边界条件
已经有13人回复
- 【求助】MS的Amorphous cell使用出问题
已经有16人回复
- 【求助成功】MS Amorphous Cell 建模问题
已经有14人回复
点击这里搜索更多相关资源科研从小木虫开始，人人为我，我为人人
40