| Re: Some questions about MD.TimeStep ( No.1 )|
- Date: 2021/10/29 18:01
- Name: Naoya Yamaguchi
>Does it affect the accuracy of structural optimization? Does it affect to the displacement of atoms in each structural optimization? Does it only operate on molecular dynamics？
No, it influences only the molecular dynamics, not the structural optimization.
>Is there any chance that atoms miss some better positions during the movement?
Yes, the structural optimization is stopped when a local minimum is found even though it is not a global minimum.
>So if I set "MD.TimeStep 0.5 " instead of "MD.TimeStep 1.0" in my system,could I get a better structure after Geometry Optimization?
No, as I mentioned as above.
| Re: Some questions about MD.TimeStep ( No.2 )|
- Date: 2021/10/30 18:59
- Name: Z
- Dear Mr.Naoya Yamaguchi
Thank you for your reply!