| 查看: 1088 | 回复: 3 | ||||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||||
ansysabaqus新虫 (正式写手)
|
[交流]
研究扩散，2000个基体原子和125个扩散原子合适吗？nvt弛豫50ps，npt100ps 已有3人参与
|
|||
| 算出来的结果可靠吗？会不会原子选的少了，或者时间设少了 |
回复此楼» 猜你喜欢
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有4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4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4人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,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6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
-
某top大学教授说“能够在市场中兑现的能力才是真能力”无比同意！
已经有13人回复
-
同一个分子，一条来自文献，一条来自AI——不告诉你答案，你会选哪条？
已经有7人回复
-
售SCI文章，我:8O.5.5.1O.54,科目全,可十急
已经有4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4人回复
老虎大王
木虫 (著名写手)
- 模拟EPI: 17
- 应助: 26 (小学生)
- 贵宾: 0.17
- 金币: 4774.1
- 散金: 8
- 红花: 42
- 帖子: 1361
- 在线: 215.2小时
- 虫号: 659094
- 注册: 2008-11-21
- 专业: 金属结构材料
3楼2014-04-30 10:17:51
月只蓝
主管区长 (职业作家)
-
专家经验: +1059 - 模拟EPI: 1
- 应助: 1712 (讲师)
- 贵宾: 8.888
- 金币: 68177.7
- 散金: 1938
- 红花: 443
- 沙发: 4
- 帖子: 4373
- 在线: 3292.4小时
- 虫号: 1122189
- 注册: 2010-10-14
- 专业: 宇宙学
- 管辖: 计算模拟区
★
小木虫: 金币+0.5, 给个红包，谢谢回帖
小木虫: 金币+0.5, 给个红包，谢谢回帖
|
不是简单地说合适不合适。 1.模型原子数的多少，与模拟盒子的大小有直接关系，如果你使用了cutoff的方法，cutoff的半径对盒子的大小有要求。 2.具体要弛豫多久，体系越大弛豫的时间越长。 参见如下： It is rarely the case that the starting conditions of a simulation (the particle coordinates and velocities) correspond to a configuration that is consistent with the equilibrium distribution of the system. Often, in the construction of the system, an optimization of the geometry with respect to a forcefield has been performed in order to remove unphysical interactions, but this has the consequence of placing the system in a configuration that is a potential minimum. If particle velocities are assigned at random from a Maxwell-Boltzmann distribution and an integration is then performed in the microcanonical ensemble (i.e. internal energy is conserved), a decline in temperature is observed as some of the kinetic energy is transferred to potential energy. It is thus important that the simulation is run for a period before any analysis is conducted, in order to ensure that it is properly at equilibrium. In many cases the equilibrium can be facilitated by the application of a thermostat. There are a number of methods for determining when a system is at equilibrium: approximate methods include plotting the energy or temperature against time, at equilibrium these quantities will fluctuate around constant averages. More sophisticated methods include calculating order parameters (see Allen and Tildesley, 1987). |
2楼2014-04-29 16:45:52
4楼2014-05-14 23:28:01
