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Some questions about MD.TimeStep
Date: 2021/10/28 22:59
Name: Z

Dear developers of OpenMx,

Hi,I wonder what MD.TimeStep will affect. I didn't find the instructions in the manual. 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?

I set "MD.TimeStep 1.0" in my system with 240 atoms, after Variable cell optimization the atoms were displaced its original position too much.Is there any chance that atoms miss some better positions during the movement? 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?

Regards,
Z

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Re: Some questions about MD.TimeStep ( No.1 )
Date: 2021/10/29 18:01
Name: Naoya Yamaguchi

Hi,

>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.

Regards,
Naoya Yamaguchi
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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!

Regards,
Z
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Page: [1]

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