| 查看: 2219 | 回复: 5 | ||
heibeidedong木虫 (正式写手)
|
[求助]
关于 fix move command
|
|
IMPORTANT NOTE:As atoms move due to this fix, they will pass thru periodic boundaries and be remapped to the other side of the simulation box, just as they would during normal time integration (e.g. via the fix nve command). It is up to you to decide whether periodic boundaries are appropriate with the kind of atom motion you are prescribing with this fix. IMPORTANT NOTE: As dicsussed below, atoms are moved relative to their initial position at the time the fix is specified. These initial coordinates are stored by the fix in "unwrapped" form, by using the image flags associated with each atom. See the dump custom command for a discussion of "unwrapped" coordinates. See the Atoms section of the read_data command for a discussion of image flags and how they are set for each atom. You can reset the image flags (e.g. to 0) before invoking this fix by using the set image command. 这两段是fix move command 中，自己看几遍都没理解，求解释。 |
回复此楼» 猜你喜欢
0856材料专硕353求调剂
已经有4人回复
-
山东省面上项目限额评审
已经有4人回复
-
一志愿北京化工大学070300 学硕336求调剂
已经有5人回复
-
生物学071000 329分求调剂
已经有4人回复
-
一志愿华中科技大学071000，求调剂
已经有4人回复
-
生物学一志愿985，分数349求调剂
已经有4人回复
-
生物学调剂
已经有4人回复
-
求调剂院校信息
已经有4人回复
-
085600材料与化工306
已经有4人回复
-
286求调剂
已经有10人回复
ddll_slsl
木虫 (正式写手)
- 应助: 101 (高中生)
- 金币: 2939.2
- 红花: 6
- 帖子: 670
- 在线: 255.3小时
- 虫号: 2121784
- 注册: 2012-11-12
- 专业: 动力学与控制
2楼2013-05-13 09:47:37
heibeidedong
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 1481
- 散金: 258
- 红花: 2
- 帖子: 503
- 在线: 216.4小时
- 虫号: 2197207
- 注册: 2012-12-20
- 性别: GG
- 专业: 碳素材料与超硬材料
3楼2013-05-13 10:13:59
ddll_slsl
木虫 (正式写手)
- 应助: 101 (高中生)
- 金币: 2939.2
- 红花: 6
- 帖子: 670
- 在线: 255.3小时
- 虫号: 2121784
- 注册: 2012-11-12
- 专业: 动力学与控制
【答案】应助回帖
★ ★ ★ ★ ★ ★ ★
heibeidedong: 金币+7, ★★★很有帮助 2013-05-13 15:21:13
heibeidedong: 金币+7, ★★★很有帮助 2013-05-13 15:21:13
|
手册的”dump molfile“里有如下说明： Unwrapped means that if the atom has passed through a periodic boundary one or more times, the value is printed for what the coordinate would be if it had not been wrapped back into the periodic box. 'image flag“, 根据read_dump里的解释， 应该是原子跨越边界的个数。 也就是说， 原子一旦跨越边界，该值就会+/－1. |
» 本帖已获得的红花（最新10朵）
Candyran4楼2013-05-13 13:40:49
heibeidedong
木虫 (正式写手)
- 应助: 0 (幼儿园)
- 金币: 1481
- 散金: 258
- 红花: 2
- 帖子: 503
- 在线: 216.4小时
- 虫号: 2197207
- 注册: 2012-12-20
- 性别: GG
- 专业: 碳素材料与超硬材料
5楼2013-05-13 15:19:45
6楼2019-04-08 17:15:47
